<?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">2025-08-26T15:01:08.000</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="1.05868297"
                        xFract="0.13469177"
                        y3="0.63011899"
                        yFract="0.140491"
                        z3="5.39321675"
                        zFract="0.25018075"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36549699"
                        xFract="0.13913917"
                        y3="2.86488179"
                        yFract="0.63875254"
                        z3="5.52379387"
                        zFract="0.24883428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64683907"
                        xFract="0.63301119"
                        y3="0.64854449"
                        yFract="0.14459914"
                        z3="5.5242293"
                        zFract="0.24885901"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91953228"
                        xFract="0.63293433"
                        y3="2.86464852"
                        yFract="0.63870053"
                        z3="5.68107943"
                        zFract="0.24888092"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23866913"
                        xFract="0.28554924"
                        y3="1.32583843"
                        yFract="0.29560824"
                        z3="7.68105195"
                        zFract="0.35348445"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50571764"
                        xFract="0.28563313"
                        y3="3.5306692"
                        yFract="0.78719615"
                        z3="7.83807715"
                        zFract="0.35354973"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78103615"
                        xFract="0.77708886"
                        y3="1.32560269"
                        yFract="0.29555568"
                        z3="7.839533"
                        zFract="0.35362113"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082766"
                        xFract="0.78395739"
                        y3="3.56115599"
                        yFract="0.79399347"
                        z3="7.84150978"
                        zFract="0.34617244"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.3590473"
                        xFract="0.42976273"
                        y3="1.97761876"
                        yFract="0.44092884"
                        z3="10.22184474"
                        zFract="0.46896038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.05201409"
                        xFract="0.94066066"
                        y3="2.06523468"
                        yFract="0.46046364"
                        z3="8.65581663"
                        zFract="0.38720588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.31551593"
                        xFract="0.9406772"
                        y3="4.26449807"
                        yFract="0.95081025"
                        z3="10.21158438"
                        zFract="0.45324083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.67683318"
                        xFract="0.81711235"
                        y3="4.26529862"
                        yFract="0.95098874"
                        z3="10.05683522"
                        zFract="0.44778606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05868296"
                        xFract="0.13469177"
                        y3="0.63011899"
                        yFract="0.140491"
                        z3="5.39321669"
                        zFract="0.25018075"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36549701"
                        xFract="0.13913917"
                        y3="2.8648818"
                        yFract="0.63875254"
                        z3="5.52379379"
                        zFract="0.24883428"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64683908"
                        xFract="0.63301119"
                        y3="0.64854448"
                        yFract="0.14459914"
                        z3="5.52422926"
                        zFract="0.24885901"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91953227"
                        xFract="0.63293433"
                        y3="2.86464851"
                        yFract="0.63870053"
                        z3="5.68107935"
                        zFract="0.24888092"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23866911"
                        xFract="0.28554924"
                        y3="1.32583842"
                        yFract="0.29560824"
                        z3="7.68105203"
                        zFract="0.35348445"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50571767"
                        xFract="0.28563313"
                        y3="3.53066921"
                        yFract="0.78719615"
                        z3="7.83807711"
                        zFract="0.35354973"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78103614"
                        xFract="0.77708886"
                        y3="1.32560269"
                        yFract="0.29555568"
                        z3="7.83953306"
                        zFract="0.35362113"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10082763"
                        xFract="0.78395739"
                        y3="3.56115597"
                        yFract="0.79399347"
                        z3="7.84150982"
                        zFract="0.34617244"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.35904731"
                        xFract="0.42976273"
                        y3="1.97761876"
                        yFract="0.44092884"
                        z3="10.22184466"
                        zFract="0.46896038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="6.0520141"
                        xFract="0.94066066"
                        y3="2.06523468"
                        yFract="0.46046364"
                        z3="8.65581672"
                        zFract="0.38720588"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.31551596"
                        xFract="0.9406772"
                        y3="4.26449809"
                        yFract="0.95081025"
                        z3="10.21158436"
                        zFract="0.45324083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="6.67683318"
                        xFract="0.81711235"
                        y3="4.26529863"
                        yFract="0.95098874"
                        z3="10.05683528"
                        zFract="0.44778606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">186.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05868"
                           xFract="0.13469108"
                           y3="0.63012"
                           yFract="0.14049122"
                           z3="5.39322"
                           zFract="0.25018091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3655"
                           xFract="0.13913995"
                           y3="2.86488"
                           yFract="0.63875214"
                           z3="5.52379"
                           zFract="0.24883409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64684"
                           xFract="0.63301187"
                           y3="0.64854"
                           yFract="0.14459814"
                           z3="5.52423"
                           zFract="0.24885905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91953"
                           xFract="0.63293373"
                           y3="2.86465"
                           yFract="0.63870086"
                           z3="5.68108"
                           zFract="0.24888095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23867"
                           xFract="0.28554923"
                           y3="1.32584"
                           yFract="0.29560859"
                           z3="7.68105"
                           zFract="0.35348435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50572"
                           xFract="0.2856335"
                           y3="3.53067"
                           yFract="0.78719633"
                           z3="7.83808"
                           zFract="0.35354986"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78104"
                           xFract="0.7770899"
                           y3="1.3256"
                           yFract="0.29555508"
                           z3="7.83953"
                           zFract="0.35362098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10083"
                           xFract="0.7839574"
                           y3="3.56116"
                           yFract="0.79399436"
                           z3="7.84151"
                           zFract="0.34617244"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35905"
                           xFract="0.42976311"
                           y3="1.97762"
                           yFract="0.44092912"
                           z3="10.22184"
                           zFract="0.46896015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05201"
                           xFract="0.94066039"
                           y3="2.06523"
                           yFract="0.4604626"
                           z3="8.65582"
                           zFract="0.38720606"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31552"
                           xFract="0.94067777"
                           y3="4.2645"
                           yFract="0.95081068"
                           z3="10.21158"
                           zFract="0.45324061"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.67683"
                           xFract="0.81711158"
                           y3="4.2653"
                           yFract="0.95098905"
                           z3="10.05684"
                           zFract="0.44778629"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05846"
                           xFract="0.13477849"
                           y3="0.62895"
                           yFract="0.14023036"
                           z3="5.39624"
                           zFract="0.25032589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36566"
                           xFract="0.13907204"
                           y3="2.86577"
                           yFract="0.63895057"
                           z3="5.52401"
                           zFract="0.24884252"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64664"
                           xFract="0.63308982"
                           y3="0.64749"
                           yFract="0.14436403"
                           z3="5.52732"
                           zFract="0.24900707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91933"
                           xFract="0.63279288"
                           y3="2.86557"
                           yFract="0.63890598"
                           z3="5.68122"
                           zFract="0.24888659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23936"
                           xFract="0.28593919"
                           y3="1.32353"
                           yFract="0.29509355"
                           z3="7.68052"
                           zFract="0.35346123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50703"
                           xFract="0.28572239"
                           y3="3.53215"
                           yFract="0.78752631"
                           z3="7.83561"
                           zFract="0.35342714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78093"
                           xFract="0.77713194"
                           y3="1.32503"
                           yFract="0.29542799"
                           z3="7.83656"
                           zFract="0.35348222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10043"
                           xFract="0.78364906"
                           y3="3.56324"
                           yFract="0.79445812"
                           z3="7.83915"
                           zFract="0.34605884"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3567"
                           xFract="0.42815041"
                           y3="1.98805"
                           yFract="0.44325458"
                           z3="10.2210"
                           zFract="0.4689099"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05182"
                           xFract="0.94065475"
                           y3="2.06495"
                           yFract="0.46040017"
                           z3="8.6563"
                           zFract="0.38722971"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34901"
                           xFract="0.94774432"
                           y3="4.25917"
                           yFract="0.94962231"
                           z3="10.22007"
                           zFract="0.45355317"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.64487"
                           xFract="0.81155029"
                           y3="4.25974"
                           yFract="0.94974939"
                           z3="10.04935"
                           zFract="0.44753465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0584"
                           xFract="0.13480243"
                           y3="0.62863"
                           yFract="0.14015901"
                           z3="5.39707"
                           zFract="0.25036573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36571"
                           xFract="0.13905505"
                           y3="2.86601"
                           yFract="0.63900408"
                           z3="5.52407"
                           zFract="0.2488448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64659"
                           xFract="0.63311125"
                           y3="0.64721"
                           yFract="0.1443016"
                           z3="5.52816"
                           zFract="0.24904729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91927"
                           xFract="0.63275463"
                           y3="2.86581"
                           yFract="0.63895949"
                           z3="5.68126"
                           zFract="0.24888825"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23955"
                           xFract="0.28604478"
                           y3="1.32291"
                           yFract="0.29495532"
                           z3="7.68037"
                           zFract="0.35345465"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50739"
                           xFract="0.28574756"
                           y3="3.53255"
                           yFract="0.78761549"
                           z3="7.83494"
                           zFract="0.35339385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7809"
                           xFract="0.7771428"
                           y3="1.32488"
                           yFract="0.29539455"
                           z3="7.83576"
                           zFract="0.35344483"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10032"
                           xFract="0.78356449"
                           y3="3.56381"
                           yFract="0.79458521"
                           z3="7.83851"
                           zFract="0.34602803"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35606"
                           xFract="0.42771237"
                           y3="1.99088"
                           yFract="0.44388556"
                           z3="10.22077"
                           zFract="0.46889618"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05177"
                           xFract="0.94065286"
                           y3="2.06488"
                           yFract="0.46038456"
                           z3="8.65643"
                           zFract="0.3872361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35811"
                           xFract="0.94966466"
                           y3="4.25772"
                           yFract="0.94929902"
                           z3="10.22238"
                           zFract="0.45363825"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.63619"
                           xFract="0.8100399"
                           y3="4.25823"
                           yFract="0.94941272"
                           z3="10.04732"
                           zFract="0.4474665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05817"
                           xFract="0.13489013"
                           y3="0.62744"
                           yFract="0.13989369"
                           z3="5.40029"
                           zFract="0.25052021"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3659"
                           xFract="0.13899405"
                           y3="2.86689"
                           yFract="0.63920029"
                           z3="5.52426"
                           zFract="0.24885174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64637"
                           xFract="0.633182"
                           y3="0.64619"
                           yFract="0.14407418"
                           z3="5.53137"
                           zFract="0.24920098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91905"
                           xFract="0.63260881"
                           y3="2.86674"
                           yFract="0.63916685"
                           z3="5.68133"
                           zFract="0.24889063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24011"
                           xFract="0.28640515"
                           y3="1.32064"
                           yFract="0.2944492"
                           z3="7.67976"
                           zFract="0.35342806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50879"
                           xFract="0.28584274"
                           y3="3.53413"
                           yFract="0.78796777"
                           z3="7.83223"
                           zFract="0.35325939"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78094"
                           xFract="0.77721939"
                           y3="1.32426"
                           yFract="0.29525631"
                           z3="7.83271"
                           zFract="0.35330195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10001"
                           xFract="0.78327688"
                           y3="3.56586"
                           yFract="0.79504227"
                           z3="7.83644"
                           zFract="0.3459279"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35421"
                           xFract="0.42613303"
                           y3="2.00188"
                           yFract="0.44633811"
                           z3="10.22008"
                           zFract="0.46885061"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05151"
                           xFract="0.94063814"
                           y3="2.06456"
                           yFract="0.46031321"
                           z3="8.6568"
                           zFract="0.38725483"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35825"
                           xFract="0.95034366"
                           y3="4.25185"
                           yFract="0.94799024"
                           z3="10.22264"
                           zFract="0.45365991"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.6370"
                           xFract="0.81082844"
                           y3="4.25254"
                           yFract="0.94814409"
                           z3="10.04748"
                           zFract="0.44748121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05748"
                           xFract="0.13515656"
                           y3="0.62384"
                           yFract="0.13909104"
                           z3="5.40997"
                           zFract="0.25098462"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36646"
                           xFract="0.13880911"
                           y3="2.86953"
                           yFract="0.6397889"
                           z3="5.52481"
                           zFract="0.24887165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64573"
                           xFract="0.63339923"
                           y3="0.64312"
                           yFract="0.1433897"
                           z3="5.54099"
                           zFract="0.24966153"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91839"
                           xFract="0.63217468"
                           y3="2.8695"
                           yFract="0.63978221"
                           z3="5.68153"
                           zFract="0.24889736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24179"
                           xFract="0.28748517"
                           y3="1.31384"
                           yFract="0.29293308"
                           z3="7.67794"
                           zFract="0.35334876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51299"
                           xFract="0.28612718"
                           y3="3.53888"
                           yFract="0.78902683"
                           z3="7.8241"
                           zFract="0.35285602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78107"
                           xFract="0.77744888"
                           y3="1.32242"
                           yFract="0.29484607"
                           z3="7.82358"
                           zFract="0.35287417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09908"
                           xFract="0.78241405"
                           y3="3.57201"
                           yFract="0.79641347"
                           z3="7.83021"
                           zFract="0.34562658"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34867"
                           xFract="0.42139805"
                           y3="2.03487"
                           yFract="0.45369355"
                           z3="10.21803"
                           zFract="0.46871484"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05072"
                           xFract="0.94059092"
                           y3="2.06361"
                           yFract="0.4601014"
                           z3="8.65789"
                           zFract="0.38731009"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35867"
                           xFract="0.952384"
                           y3="4.23421"
                           yFract="0.94405724"
                           z3="10.22342"
                           zFract="0.45372494"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.63942"
                           xFract="0.81319324"
                           y3="4.23546"
                           yFract="0.94433594"
                           z3="10.04796"
                           zFract="0.44752539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0561"
                           xFract="0.13568719"
                           y3="0.61666"
                           yFract="0.13749019"
                           z3="5.42932"
                           zFract="0.25191293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36759"
                           xFract="0.13844005"
                           y3="2.87482"
                           yFract="0.64096836"
                           z3="5.52592"
                           zFract="0.24891189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64445"
                           xFract="0.63383369"
                           y3="0.63698"
                           yFract="0.14202073"
                           z3="5.56024"
                           zFract="0.25058311"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91708"
                           xFract="0.63130724"
                           y3="2.87503"
                           yFract="0.64101518"
                           z3="5.68194"
                           zFract="0.24891123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24516"
                           xFract="0.28964713"
                           y3="1.30024"
                           yFract="0.28990083"
                           z3="7.67429"
                           zFract="0.35318965"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5214"
                           xFract="0.28669798"
                           y3="3.54838"
                           yFract="0.79114494"
                           z3="7.80783"
                           zFract="0.35204876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78133"
                           xFract="0.77790786"
                           y3="1.31874"
                           yFract="0.29402558"
                           z3="7.80532"
                           zFract="0.35201861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09722"
                           xFract="0.78068617"
                           y3="3.58433"
                           yFract="0.79916033"
                           z3="7.81777"
                           zFract="0.34502483"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3376"
                           xFract="0.41193001"
                           y3="2.10085"
                           yFract="0.46840441"
                           z3="10.21391"
                           zFract="0.46844234"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04914"
                           xFract="0.94049536"
                           y3="2.06172"
                           yFract="0.45968001"
                           z3="8.66008"
                           zFract="0.38742106"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.3595"
                           xFract="0.95646051"
                           y3="4.19895"
                           yFract="0.93619569"
                           z3="10.22497"
                           zFract="0.45385451"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.64427"
                           xFract="0.81792588"
                           y3="4.20129"
                           yFract="0.93671741"
                           z3="10.04893"
                           zFract="0.4476142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05592"
                           xFract="0.13575901"
                           y3="0.6157"
                           yFract="0.13727615"
                           z3="5.43191"
                           zFract="0.25203717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36774"
                           xFract="0.13839019"
                           y3="2.87553"
                           yFract="0.64112666"
                           z3="5.52606"
                           zFract="0.24891687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64428"
                           xFract="0.63389079"
                           y3="0.63617"
                           yFract="0.14184013"
                           z3="5.56282"
                           zFract="0.2507066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9169"
                           xFract="0.63119026"
                           y3="2.87577"
                           yFract="0.64118017"
                           z3="5.6820"
                           zFract="0.24891335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24561"
                           xFract="0.28993515"
                           y3="1.29843"
                           yFract="0.28949727"
                           z3="7.6738"
                           zFract="0.35316827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52253"
                           xFract="0.2867754"
                           y3="3.54965"
                           yFract="0.7914281"
                           z3="7.80566"
                           zFract="0.35194106"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78136"
                           xFract="0.77796919"
                           y3="1.31824"
                           yFract="0.2939141"
                           z3="7.80288"
                           zFract="0.35190432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09697"
                           xFract="0.78045569"
                           y3="3.58597"
                           yFract="0.79952599"
                           z3="7.8161"
                           zFract="0.34494407"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33612"
                           xFract="0.41066542"
                           y3="2.10966"
                           yFract="0.47036869"
                           z3="10.21336"
                           zFract="0.46840596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04893"
                           xFract="0.94048253"
                           y3="2.06147"
                           yFract="0.45962427"
                           z3="8.66037"
                           zFract="0.38743576"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.35961"
                           xFract="0.95700488"
                           y3="4.19424"
                           yFract="0.93514555"
                           z3="10.22518"
                           zFract="0.45387196"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.64492"
                           xFract="0.81855799"
                           y3="4.19673"
                           yFract="0.93570072"
                           z3="10.04906"
                           zFract="0.44762606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05605"
                           xFract="0.1357586"
                           y3="0.61593"
                           yFract="0.13732743"
                           z3="5.4348"
                           zFract="0.25217268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36795"
                           xFract="0.13852298"
                           y3="2.8747"
                           yFract="0.6409416"
                           z3="5.52515"
                           zFract="0.24887475"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64393"
                           xFract="0.6336432"
                           y3="0.63779"
                           yFract="0.14220132"
                           z3="5.56349"
                           zFract="0.25073649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91705"
                           xFract="0.63125702"
                           y3="2.87543"
                           yFract="0.64110436"
                           z3="5.67943"
                           zFract="0.24879231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24334"
                           xFract="0.28920087"
                           y3="1.30109"
                           yFract="0.29009034"
                           z3="7.67564"
                           zFract="0.35325713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52473"
                           xFract="0.28723293"
                           y3="3.54936"
                           yFract="0.79136344"
                           z3="7.80021"
                           zFract="0.35167823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78428"
                           xFract="0.77830714"
                           y3="1.32028"
                           yFract="0.29436894"
                           z3="7.80074"
                           zFract="0.35179159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09785"
                           xFract="0.78104342"
                           y3="3.58221"
                           yFract="0.79868766"
                           z3="7.81702"
                           zFract="0.34499119"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34824"
                           xFract="0.41201789"
                           y3="2.11858"
                           yFract="0.47235748"
                           z3="10.20798"
                           zFract="0.46810243"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04809"
                           xFract="0.94039788"
                           y3="2.06077"
                           yFract="0.4594682"
                           z3="8.65677"
                           zFract="0.38726961"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.34943"
                           xFract="0.9557176"
                           y3="4.18811"
                           yFract="0.93377881"
                           z3="10.22607"
                           zFract="0.45395354"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.64055"
                           xFract="0.81827067"
                           y3="4.19171"
                           yFract="0.93458146"
                           z3="10.04984"
                           zFract="0.44768384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05646"
                           xFract="0.13575901"
                           y3="0.61664"
                           yFract="0.13748573"
                           z3="5.44349"
                           zFract="0.25258004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36856"
                           xFract="0.13891967"
                           y3="2.87219"
                           yFract="0.64038197"
                           z3="5.52243"
                           zFract="0.24874893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64287"
                           xFract="0.6328974"
                           y3="0.64266"
                           yFract="0.14328714"
                           z3="5.56553"
                           zFract="0.2508276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91748"
                           xFract="0.63145454"
                           y3="2.8744"
                           yFract="0.64087471"
                           z3="5.67173"
                           zFract="0.24842973"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23654"
                           xFract="0.28699996"
                           y3="1.30907"
                           yFract="0.29186956"
                           z3="7.68115"
                           zFract="0.35352322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53134"
                           xFract="0.28860746"
                           y3="3.54849"
                           yFract="0.79116947"
                           z3="7.78387"
                           zFract="0.35089019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79303"
                           xFract="0.77932018"
                           y3="1.32639"
                           yFract="0.29573122"
                           z3="7.79432"
                           zFract="0.35145343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1005"
                           xFract="0.7828063"
                           y3="3.57095"
                           yFract="0.79617714"
                           z3="7.81978"
                           zFract="0.34513248"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38462"
                           xFract="0.41607918"
                           y3="2.14534"
                           yFract="0.47832388"
                           z3="10.19183"
                           zFract="0.46719129"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04556"
                           xFract="0.94013976"
                           y3="2.05869"
                           yFract="0.45900444"
                           z3="8.64596"
                           zFract="0.3867707"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.31888"
                           xFract="0.95185273"
                           y3="4.16973"
                           yFract="0.92968081"
                           z3="10.22875"
                           zFract="0.45419875"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.62745"
                           xFract="0.81740844"
                           y3="4.17667"
                           yFract="0.93122815"
                           z3="10.05218"
                           zFract="0.44785708"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05728"
                           xFract="0.13575983"
                           y3="0.61806"
                           yFract="0.13780233"
                           z3="5.46085"
                           zFract="0.25339382"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3698"
                           xFract="0.13971582"
                           y3="2.86718"
                           yFract="0.63926495"
                           z3="5.51698"
                           zFract="0.24849675"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64077"
                           xFract="0.63140966"
                           y3="0.6524"
                           yFract="0.14545876"
                           z3="5.5696"
                           zFract="0.25100929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91834"
                           xFract="0.63184848"
                           y3="2.87235"
                           yFract="0.64041765"
                           z3="5.65631"
                           zFract="0.24770363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22294"
                           xFract="0.28259813"
                           y3="1.32503"
                           yFract="0.29542799"
                           z3="7.69218"
                           zFract="0.35405587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54456"
                           xFract="0.29135541"
                           y3="3.54676"
                           yFract="0.79078375"
                           z3="7.75119"
                           zFract="0.34931408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81052"
                           xFract="0.78134432"
                           y3="1.33861"
                           yFract="0.29845578"
                           z3="7.78149"
                           zFract="0.35077763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1058"
                           xFract="0.78633429"
                           y3="3.54841"
                           yFract="0.79115163"
                           z3="7.8253"
                           zFract="0.34541509"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45736"
                           xFract="0.424199"
                           y3="2.19885"
                           yFract="0.49025444"
                           z3="10.15953"
                           zFract="0.4653691"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04051"
                           xFract="0.93962769"
                           y3="2.05451"
                           yFract="0.45807247"
                           z3="8.62433"
                           zFract="0.3857724"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25778"
                           xFract="0.94412408"
                           y3="4.13296"
                           yFract="0.92148259"
                           z3="10.2341"
                           zFract="0.45468871"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.60124"
                           xFract="0.81568315"
                           y3="4.14658"
                           yFract="0.9245193"
                           z3="10.05687"
                           zFract="0.4482041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05692"
                           xFract="0.13575909"
                           y3="0.61744"
                           yFract="0.1376641"
                           z3="5.4532"
                           zFract="0.2530352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36925"
                           xFract="0.13936404"
                           y3="2.86939"
                           yFract="0.63975769"
                           z3="5.51938"
                           zFract="0.24860781"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6417"
                           xFract="0.63206591"
                           y3="0.64811"
                           yFract="0.14450227"
                           z3="5.56781"
                           zFract="0.25092938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91796"
                           xFract="0.63167506"
                           y3="2.87325"
                           yFract="0.64061831"
                           z3="5.66311"
                           zFract="0.24802384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22893"
                           xFract="0.28453805"
                           y3="1.31799"
                           yFract="0.29385836"
                           z3="7.68732"
                           zFract="0.3538212"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53874"
                           xFract="0.29014582"
                           y3="3.54752"
                           yFract="0.7909532"
                           z3="7.7656"
                           zFract="0.35000903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80281"
                           xFract="0.78045238"
                           y3="1.33322"
                           yFract="0.29725403"
                           z3="7.78715"
                           zFract="0.35107574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10346"
                           xFract="0.78477905"
                           y3="3.55834"
                           yFract="0.79336562"
                           z3="7.82287"
                           zFract="0.34529069"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42529"
                           xFract="0.42061889"
                           y3="2.17526"
                           yFract="0.48499483"
                           z3="10.17377"
                           zFract="0.46617245"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04274"
                           xFract="0.93985446"
                           y3="2.05635"
                           yFract="0.45848272"
                           z3="8.63386"
                           zFract="0.38621223"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.28471"
                           xFract="0.94753011"
                           y3="4.14917"
                           yFract="0.92509676"
                           z3="10.23174"
                           zFract="0.45447266"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.6128"
                           xFract="0.81644535"
                           y3="4.15984"
                           yFract="0.92747574"
                           z3="10.05481"
                           zFract="0.44805147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05695"
                           xFract="0.13575934"
                           y3="0.61749"
                           yFract="0.13767525"
                           z3="5.45367"
                           zFract="0.25305719"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36927"
                           xFract="0.13938346"
                           y3="2.86925"
                           yFract="0.63972647"
                           z3="5.51919"
                           zFract="0.24859903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64163"
                           xFract="0.63202128"
                           y3="0.64839"
                           yFract="0.14456469"
                           z3="5.56794"
                           zFract="0.25093524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91802"
                           xFract="0.63169222"
                           y3="2.8732"
                           yFract="0.64060716"
                           z3="5.6626"
                           zFract="0.2479997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22864"
                           xFract="0.28443089"
                           y3="1.31845"
                           yFract="0.29396092"
                           z3="7.68765"
                           zFract="0.35383682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53915"
                           xFract="0.29022953"
                           y3="3.54748"
                           yFract="0.79094428"
                           z3="7.76455"
                           zFract="0.34995841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80326"
                           xFract="0.78050606"
                           y3="1.33352"
                           yFract="0.29732092"
                           z3="7.78671"
                           zFract="0.3510532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10366"
                           xFract="0.78488213"
                           y3="3.55776"
                           yFract="0.7932363"
                           z3="7.82299"
                           zFract="0.34529674"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42783"
                           xFract="0.42092225"
                           y3="2.17695"
                           yFract="0.48537163"
                           z3="10.17267"
                           zFract="0.46611043"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04261"
                           xFract="0.93984377"
                           y3="2.05622"
                           yFract="0.45845373"
                           z3="8.63324"
                           zFract="0.38618359"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2834"
                           xFract="0.94740901"
                           y3="4.14798"
                           yFract="0.92483144"
                           z3="10.23215"
                           zFract="0.45449776"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.61103"
                           xFract="0.81620866"
                           y3="4.15889"
                           yFract="0.92726393"
                           z3="10.05478"
                           zFract="0.44805675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05705"
                           xFract="0.13575868"
                           y3="0.61767"
                           yFract="0.13771538"
                           z3="5.45508"
                           zFract="0.25312308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36934"
                           xFract="0.13944475"
                           y3="2.86882"
                           yFract="0.6396306"
                           z3="5.51863"
                           zFract="0.24857314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64143"
                           xFract="0.63189044"
                           y3="0.64922"
                           yFract="0.14474975"
                           z3="5.56835"
                           zFract="0.25095376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91819"
                           xFract="0.63174285"
                           y3="2.87304"
                           yFract="0.64057149"
                           z3="5.66108"
                           zFract="0.24792781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22775"
                           xFract="0.28410779"
                           y3="1.31981"
                           yFract="0.29426414"
                           z3="7.68864"
                           zFract="0.3538838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54038"
                           xFract="0.29048176"
                           y3="3.54735"
                           yFract="0.79091529"
                           z3="7.76141"
                           zFract="0.34980703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80461"
                           xFract="0.78066599"
                           y3="1.33443"
                           yFract="0.29752381"
                           z3="7.78538"
                           zFract="0.35098507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10424"
                           xFract="0.78518973"
                           y3="3.5560"
                           yFract="0.79284389"
                           z3="7.82336"
                           zFract="0.34531545"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43543"
                           xFract="0.42183069"
                           y3="2.1820"
                           yFract="0.48649757"
                           z3="10.16939"
                           zFract="0.46592542"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0422"
                           xFract="0.93980782"
                           y3="2.05583"
                           yFract="0.45836678"
                           z3="8.63138"
                           zFract="0.38609773"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.27947"
                           xFract="0.94704572"
                           y3="4.14441"
                           yFract="0.92403548"
                           z3="10.2334"
                           zFract="0.454574"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.60571"
                           xFract="0.81550001"
                           y3="4.15601"
                           yFract="0.92662181"
                           z3="10.05471"
                           zFract="0.44807361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05725"
                           xFract="0.13575959"
                           y3="0.61801"
                           yFract="0.13779119"
                           z3="5.45792"
                           zFract="0.25325584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36946"
                           xFract="0.13956346"
                           y3="2.86796"
                           yFract="0.63943886"
                           z3="5.51751"
                           zFract="0.24852142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64104"
                           xFract="0.63163068"
                           y3="0.65088"
                           yFract="0.14511986"
                           z3="5.56918"
                           zFract="0.25099125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91853"
                           xFract="0.63184301"
                           y3="2.87273"
                           yFract="0.64050237"
                           z3="5.65804"
                           zFract="0.24778402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22597"
                           xFract="0.28346157"
                           y3="1.32253"
                           yFract="0.29487059"
                           z3="7.69062"
                           zFract="0.35397775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54284"
                           xFract="0.29098512"
                           y3="3.5471"
                           yFract="0.79085955"
                           z3="7.75513"
                           zFract="0.34950425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80731"
                           xFract="0.78098585"
                           y3="1.33625"
                           yFract="0.2979296"
                           z3="7.78273"
                           zFract="0.3508493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1054"
                           xFract="0.78580382"
                           y3="3.55249"
                           yFract="0.7920613"
                           z3="7.82411"
                           zFract="0.34535333"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45064"
                           xFract="0.4236495"
                           y3="2.1921"
                           yFract="0.48874946"
                           z3="10.16281"
                           zFract="0.46555442"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0414"
                           xFract="0.93974089"
                           y3="2.05504"
                           yFract="0.45819064"
                           z3="8.62767"
                           zFract="0.38592643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.2716"
                           xFract="0.9463161"
                           y3="4.13728"
                           yFract="0.92244578"
                           z3="10.23589"
                           zFract="0.45472602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.59509"
                           xFract="0.81408435"
                           y3="4.15027"
                           yFract="0.92534202"
                           z3="10.05456"
                           zFract="0.44810677"/>
                  </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 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a17" order="S"/>
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                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05765"
                           xFract="0.1357614"
                           y3="0.61869"
                           yFract="0.1379428"
                           z3="5.46358"
                           zFract="0.25352042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36971"
                           xFract="0.13980171"
                           y3="2.86625"
                           yFract="0.63905759"
                           z3="5.51526"
                           zFract="0.24841747"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64025"
                           xFract="0.631107"
                           y3="0.65422"
                           yFract="0.14586455"
                           z3="5.57082"
                           zFract="0.25106528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91922"
                           xFract="0.63204638"
                           y3="2.8721"
                           yFract="0.64036191"
                           z3="5.65195"
                           zFract="0.24749594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22241"
                           xFract="0.28216914"
                           y3="1.32797"
                           yFract="0.29608349"
                           z3="7.69459"
                           zFract="0.35416612"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54777"
                           xFract="0.29199376"
                           y3="3.5466"
                           yFract="0.79074807"
                           z3="7.74256"
                           zFract="0.34889819"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81271"
                           xFract="0.78162556"
                           y3="1.33989"
                           yFract="0.29874117"
                           z3="7.77742"
                           zFract="0.35057727"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10772"
                           xFract="0.78703311"
                           y3="3.54546"
                           yFract="0.7904939"
                           z3="7.8256"
                           zFract="0.34542863"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.48106"
                           xFract="0.42728489"
                           y3="2.21232"
                           yFract="0.49325771"
                           z3="10.14967"
                           zFract="0.46481332"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03979"
                           xFract="0.93960289"
                           y3="2.05348"
                           yFract="0.45784282"
                           z3="8.62023"
                           zFract="0.38558289"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.25586"
                           xFract="0.94485684"
                           y3="4.12302"
                           yFract="0.91926637"
                           z3="10.24087"
                           zFract="0.45503006"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.57384"
                           xFract="0.81125222"
                           y3="4.13878"
                           yFract="0.92278022"
                           z3="10.05426"
                           zFract="0.44817313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05844"
                           xFract="0.13576086"
                           y3="0.62007"
                           yFract="0.13825048"
                           z3="5.47491"
                           zFract="0.25405004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3702"
                           xFract="0.14027738"
                           y3="2.86282"
                           yFract="0.63829284"
                           z3="5.51076"
                           zFract="0.24820961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63868"
                           xFract="0.6300638"
                           y3="0.66088"
                           yFract="0.14734946"
                           z3="5.57412"
                           zFract="0.25121428"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92059"
                           xFract="0.63245007"
                           y3="2.87085"
                           yFract="0.64008321"
                           z3="5.63978"
                           zFract="0.24692026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2153"
                           xFract="0.27958621"
                           y3="1.33885"
                           yFract="0.29850929"
                           z3="7.70252"
                           zFract="0.35454236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55762"
                           xFract="0.29401134"
                           y3="3.54558"
                           yFract="0.79052065"
                           z3="7.71743"
                           zFract="0.3476866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8235"
                           xFract="0.78290415"
                           y3="1.34716"
                           yFract="0.30036209"
                           z3="7.76682"
                           zFract="0.35003421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11237"
                           xFract="0.78949252"
                           y3="3.53141"
                           yFract="0.78736132"
                           z3="7.82857"
                           zFract="0.34557871"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.5419"
                           xFract="0.43455789"
                           y3="2.25274"
                           yFract="0.50226973"
                           z3="10.12337"
                           zFract="0.46333023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03657"
                           xFract="0.93932911"
                           y3="2.05034"
                           yFract="0.45714273"
                           z3="8.60536"
                           zFract="0.38489631"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.22437"
                           xFract="0.94193752"
                           y3="4.09449"
                           yFract="0.91290534"
                           z3="10.25082"
                           zFract="0.45563771"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.53135"
                           xFract="0.80558876"
                           y3="4.11581"
                           yFract="0.91765884"
                           z3="10.05365"
                           zFract="0.44830533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06003"
                           xFract="0.13576394"
                           y3="0.62281"
                           yFract="0.13886139"
                           z3="5.49757"
                           zFract="0.25510928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3712"
                           xFract="0.1412326"
                           y3="2.85596"
                           yFract="0.63676334"
                           z3="5.50177"
                           zFract="0.24779431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63553"
                           xFract="0.62797546"
                           y3="0.6742"
                           yFract="0.15031928"
                           z3="5.5807"
                           zFract="0.25151137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92333"
                           xFract="0.63325856"
                           y3="2.86834"
                           yFract="0.63952358"
                           z3="5.61544"
                           zFract="0.24576892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20106"
                           xFract="0.27441538"
                           y3="1.36062"
                           yFract="0.30336312"
                           z3="7.71838"
                           zFract="0.35529489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57732"
                           xFract="0.29804427"
                           y3="3.54356"
                           yFract="0.79007028"
                           z3="7.66717"
                           zFract="0.34526339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8451"
                           xFract="0.78546522"
                           y3="1.3617"
                           yFract="0.30360392"
                           z3="7.7456"
                           zFract="0.34894708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12166"
                           xFract="0.79440939"
                           y3="3.50331"
                           yFract="0.78109616"
                           z3="7.83453"
                           zFract="0.34587984"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.66357"
                           xFract="0.44910086"
                           y3="2.33359"
                           yFract="0.520296"
                           z3="10.07079"
                           zFract="0.460365"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03012"
                           xFract="0.93877849"
                           y3="2.04407"
                           yFract="0.45574477"
                           z3="8.57562"
                           zFract="0.38352316"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.16141"
                           xFract="0.93610162"
                           y3="4.03744"
                           yFract="0.9001855"
                           z3="10.27073"
                           zFract="0.45685341"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.44636"
                           xFract="0.79426103"
                           y3="4.06986"
                           yFract="0.90741385"
                           z3="10.05245"
                           zFract="0.44857074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05909"
                           xFract="0.13576325"
                           y3="0.62118"
                           yFract="0.13849797"
                           z3="5.48414"
                           zFract="0.2544815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37061"
                           xFract="0.14066651"
                           y3="2.86003"
                           yFract="0.63767079"
                           z3="5.5071"
                           zFract="0.24804052"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6374"
                           xFract="0.62921438"
                           y3="0.6663"
                           yFract="0.1485579"
                           z3="5.5768"
                           zFract="0.25133528"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92171"
                           xFract="0.63277988"
                           y3="2.86983"
                           yFract="0.63985579"
                           z3="5.62988"
                           zFract="0.24645195"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2095"
                           xFract="0.27748089"
                           y3="1.34771"
                           yFract="0.30048471"
                           z3="7.70897"
                           zFract="0.35484841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56564"
                           xFract="0.29565291"
                           y3="3.54476"
                           yFract="0.79033783"
                           z3="7.69697"
                           zFract="0.34670015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83229"
                           xFract="0.78394603"
                           y3="1.35308"
                           yFract="0.30168201"
                           z3="7.75818"
                           zFract="0.34959159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11615"
                           xFract="0.79149385"
                           y3="3.51997"
                           yFract="0.78481066"
                           z3="7.8310"
                           zFract="0.34570148"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.59143"
                           xFract="0.44047842"
                           y3="2.28565"
                           yFract="0.50960732"
                           z3="10.10197"
                           zFract="0.46212335"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03394"
                           xFract="0.93910386"
                           y3="2.04779"
                           yFract="0.45657418"
                           z3="8.59326"
                           zFract="0.38433765"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19875"
                           xFract="0.9395644"
                           y3="4.07126"
                           yFract="0.90772599"
                           z3="10.25893"
                           zFract="0.45613281"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.49675"
                           xFract="0.80097755"
                           y3="4.0971"
                           yFract="0.91348726"
                           z3="10.05317"
                           zFract="0.44841379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05952"
                           xFract="0.13578862"
                           y3="0.6217"
                           yFract="0.13861391"
                           z3="5.48279"
                           zFract="0.25441574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37004"
                           xFract="0.140513"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.50619"
                           zFract="0.24799861"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63727"
                           xFract="0.62925921"
                           y3="0.66567"
                           yFract="0.14841743"
                           z3="5.57779"
                           zFract="0.25138339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92283"
                           xFract="0.63294421"
                           y3="2.8703"
                           yFract="0.63996058"
                           z3="5.62805"
                           zFract="0.24636165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21367"
                           xFract="0.27841702"
                           y3="1.34654"
                           yFract="0.30022385"
                           z3="7.70877"
                           zFract="0.35482891"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56666"
                           xFract="0.29578458"
                           y3="3.54535"
                           yFract="0.79046937"
                           z3="7.6937"
                           zFract="0.34654204"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82979"
                           xFract="0.78373703"
                           y3="1.35061"
                           yFract="0.3011313"
                           z3="7.75508"
                           zFract="0.34945676"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1176"
                           xFract="0.79136436"
                           y3="3.52366"
                           yFract="0.78563338"
                           z3="7.82934"
                           zFract="0.34561287"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.60433"
                           xFract="0.44222159"
                           y3="2.29241"
                           yFract="0.51111453"
                           z3="10.09754"
                           zFract="0.46186596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03465"
                           xFract="0.93929999"
                           y3="2.04726"
                           yFract="0.45645601"
                           z3="8.5942"
                           zFract="0.3843808"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.19166"
                           xFract="0.93877233"
                           y3="4.06605"
                           yFract="0.90656437"
                           z3="10.26166"
                           zFract="0.45629069"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.48584"
                           xFract="0.79932702"
                           y3="4.09297"
                           yFract="0.91256644"
                           z3="10.0535"
                           zFract="0.44846773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06081"
                           xFract="0.13586476"
                           y3="0.62326"
                           yFract="0.13896172"
                           z3="5.47877"
                           zFract="0.25421987"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36832"
                           xFract="0.14004942"
                           y3="2.8616"
                           yFract="0.63802083"
                           z3="5.50347"
                           zFract="0.24787335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63688"
                           xFract="0.62939594"
                           y3="0.66376"
                           yFract="0.14799158"
                           z3="5.58076"
                           zFract="0.25152773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92619"
                           xFract="0.63343609"
                           y3="2.87172"
                           yFract="0.64027718"
                           z3="5.62257"
                           zFract="0.2460912"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22615"
                           xFract="0.28121848"
                           y3="1.34304"
                           yFract="0.29944349"
                           z3="7.70817"
                           zFract="0.35477045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56973"
                           xFract="0.29618263"
                           y3="3.54711"
                           yFract="0.79086178"
                           z3="7.68388"
                           zFract="0.34606723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82227"
                           xFract="0.78310505"
                           y3="1.34321"
                           yFract="0.2994814"
                           z3="7.74577"
                           zFract="0.34905186"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12196"
                           xFract="0.79098004"
                           y3="3.53471"
                           yFract="0.78809709"
                           z3="7.82439"
                           zFract="0.34534844"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.64304"
                           xFract="0.44745524"
                           y3="2.31267"
                           yFract="0.51563169"
                           z3="10.08428"
                           zFract="0.46109522"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.03677"
                           xFract="0.93988421"
                           y3="2.04569"
                           yFract="0.45610597"
                           z3="8.59702"
                           zFract="0.38451027"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.17042"
                           xFract="0.93640193"
                           y3="4.05042"
                           yFract="0.90307952"
                           z3="10.26984"
                           zFract="0.45676377"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.45312"
                           xFract="0.79437957"
                           y3="4.08056"
                           yFract="0.90979951"
                           z3="10.05449"
                           zFract="0.44862954"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0634"
                           xFract="0.13602119"
                           y3="0.62636"
                           yFract="0.1396529"
                           z3="5.47072"
                           zFract="0.25382766"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36489"
                           xFract="0.13912309"
                           y3="2.86397"
                           yFract="0.63854925"
                           z3="5.49802"
                           zFract="0.24762233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63611"
                           xFract="0.62966912"
                           y3="0.65996"
                           yFract="0.14714434"
                           z3="5.58671"
                           zFract="0.25181684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93293"
                           xFract="0.63442371"
                           y3="2.87456"
                           yFract="0.64091039"
                           z3="5.61161"
                           zFract="0.24555025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25113"
                           xFract="0.2868275"
                           y3="1.33602"
                           yFract="0.29787832"
                           z3="7.70696"
                           zFract="0.35465304"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57588"
                           xFract="0.29697955"
                           y3="3.55064"
                           yFract="0.79164883"
                           z3="7.66423"
                           zFract="0.3451171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80722"
                           xFract="0.78183917"
                           y3="1.32841"
                           yFract="0.2961816"
                           z3="7.72716"
                           zFract="0.34824255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13068"
                           xFract="0.79021028"
                           y3="3.55682"
                           yFract="0.79302672"
                           z3="7.81448"
                           zFract="0.3448191"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.72045"
                           xFract="0.4579206"
                           y3="2.35319"
                           yFract="0.52466601"
                           z3="10.05775"
                           zFract="0.4595533"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04102"
                           xFract="0.94105459"
                           y3="2.04255"
                           yFract="0.45540588"
                           z3="8.60267"
                           zFract="0.38476965"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.12794"
                           xFract="0.93166222"
                           y3="4.01915"
                           yFract="0.89610757"
                           z3="10.28622"
                           zFract="0.45771088"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.38766"
                           xFract="0.7844786"
                           y3="4.05576"
                           yFract="0.90427012"
                           z3="10.05648"
                           zFract="0.44895368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06508"
                           xFract="0.13611053"
                           y3="0.62848"
                           yFract="0.14012557"
                           z3="5.45942"
                           zFract="0.25328648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36331"
                           xFract="0.13853664"
                           y3="2.8665"
                           yFract="0.63911333"
                           z3="5.49624"
                           zFract="0.24753873"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63632"
                           xFract="0.63013953"
                           y3="0.65609"
                           yFract="0.14628148"
                           z3="5.58575"
                           zFract="0.25177744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93635"
                           xFract="0.63487165"
                           y3="2.87648"
                           yFract="0.64133847"
                           z3="5.60972"
                           zFract="0.24544806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26343"
                           xFract="0.28977076"
                           y3="1.33093"
                           yFract="0.29674345"
                           z3="7.70289"
                           zFract="0.35443415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57644"
                           xFract="0.2967102"
                           y3="3.55404"
                           yFract="0.79240689"
                           z3="7.66065"
                           zFract="0.34494101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80176"
                           xFract="0.78174206"
                           y3="1.31978"
                           yFract="0.29425746"
                           z3="7.72144"
                           zFract="0.34800302"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13445"
                           xFract="0.78964303"
                           y3="3.56849"
                           yFract="0.79562866"
                           z3="7.80939"
                           zFract="0.34454874"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.74825"
                           xFract="0.46163254"
                           y3="2.36816"
                           yFract="0.52800371"
                           z3="10.05199"
                           zFract="0.4591765"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.04777"
                           xFract="0.9426039"
                           y3="2.04035"
                           yFract="0.45491536"
                           z3="8.60586"
                           zFract="0.38490425"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.08728"
                           xFract="0.92505536"
                           y3="4.00786"
                           yFract="0.89359036"
                           z3="10.28759"
                           zFract="0.45791166"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.38013"
                           xFract="0.7841801"
                           y3="4.04534"
                           yFract="0.90194688"
                           z3="10.06584"
                           zFract="0.44943413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06616"
                           xFract="0.13616717"
                           y3="0.62985"
                           yFract="0.14043103"
                           z3="5.45214"
                           zFract="0.25293783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36229"
                           xFract="0.13815841"
                           y3="2.86813"
                           yFract="0.63947676"
                           z3="5.4951"
                           zFract="0.2474852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63646"
                           xFract="0.63044314"
                           y3="0.6536"
                           yFract="0.14572631"
                           z3="5.58514"
                           zFract="0.25175243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93855"
                           xFract="0.63516037"
                           y3="2.87771"
                           yFract="0.64161271"
                           z3="5.60851"
                           zFract="0.24538261"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27135"
                           xFract="0.29166621"
                           y3="1.32765"
                           yFract="0.29601215"
                           z3="7.70027"
                           zFract="0.35429325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5768"
                           xFract="0.29653658"
                           y3="3.55623"
                           yFract="0.79289517"
                           z3="7.65835"
                           zFract="0.34482787"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79825"
                           xFract="0.78168098"
                           y3="1.31422"
                           yFract="0.2930178"
                           z3="7.71776"
                           zFract="0.34784892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13688"
                           xFract="0.78927764"
                           y3="3.57601"
                           yFract="0.79730531"
                           z3="7.80611"
                           zFract="0.34437452"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.76616"
                           xFract="0.46402332"
                           y3="2.37781"
                           yFract="0.53015527"
                           z3="10.04827"
                           zFract="0.45893331"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.05211"
                           xFract="0.94360066"
                           y3="2.03893"
                           yFract="0.45459876"
                           z3="8.60791"
                           zFract="0.38499076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.06109"
                           xFract="0.9208006"
                           y3="4.00058"
                           yFract="0.89196722"
                           z3="10.28848"
                           zFract="0.45804135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.37527"
                           xFract="0.78398686"
                           y3="4.03862"
                           yFract="0.90044859"
                           z3="10.07188"
                           zFract="0.44974416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06787"
                           xFract="0.13623899"
                           y3="0.63218"
                           yFract="0.14095052"
                           z3="5.43686"
                           zFract="0.25220856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36174"
                           xFract="0.13773444"
                           y3="2.87099"
                           yFract="0.64011442"
                           z3="5.49426"
                           zFract="0.24744241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63724"
                           xFract="0.63099265"
                           y3="0.65001"
                           yFract="0.14492589"
                           z3="5.5795"
                           zFract="0.25149025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94098"
                           xFract="0.63545135"
                           y3="2.87932"
                           yFract="0.64197168"
                           z3="5.60978"
                           zFract="0.24543279"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27885"
                           xFract="0.29351933"
                           y3="1.32402"
                           yFract="0.2952028"
                           z3="7.69377"
                           zFract="0.3539712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57588"
                           xFract="0.29586004"
                           y3="3.56072"
                           yFract="0.79389626"
                           z3="7.65924"
                           zFract="0.34486499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79933"
                           xFract="0.78255615"
                           y3="1.30822"
                           yFract="0.29168004"
                           z3="7.71633"
                           zFract="0.3477884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1396"
                           xFract="0.78913379"
                           y3="3.58204"
                           yFract="0.79864976"
                           z3="7.80234"
                           zFract="0.34417884"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.78376"
                           xFract="0.46620978"
                           y3="2.38876"
                           yFract="0.53259668"
                           z3="10.04863"
                           zFract="0.45888121"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.0630"
                           xFract="0.94604808"
                           y3="2.03585"
                           yFract="0.45391205"
                           z3="8.60787"
                           zFract="0.38496259"/>
                     <atom elementType="H"
                           id="a19"
                           x3="7.04051"
                           xFract="0.9178792"
                           y3="3.99106"
                           yFract="0.88984464"
                           z3="10.29569"
                           zFract="0.45845658"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.35322"
                           xFract="0.78052138"
                           y3="4.03144"
                           yFract="0.89884775"
                           z3="10.07782"
                           zFract="0.45009984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0730"
                           xFract="0.13645666"
                           y3="0.63915"
                           yFract="0.14250455"
                           z3="5.39099"
                           zFract="0.25001936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36011"
                           xFract="0.13646418"
                           y3="2.87959"
                           yFract="0.64203187"
                           z3="5.49173"
                           zFract="0.24731346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63961"
                           xFract="0.63264809"
                           y3="0.63923"
                           yFract="0.14252239"
                           z3="5.56259"
                           zFract="0.25070412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94826"
                           xFract="0.63632458"
                           y3="2.88413"
                           yFract="0.64304411"
                           z3="5.61361"
                           zFract="0.24558433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30136"
                           xFract="0.29908174"
                           y3="1.31312"
                           yFract="0.29277255"
                           z3="7.67426"
                           zFract="0.35300456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57312"
                           xFract="0.29382934"
                           y3="3.5742"
                           yFract="0.79690176"
                           z3="7.66191"
                           zFract="0.34497633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80258"
                           xFract="0.7851847"
                           y3="1.29021"
                           yFract="0.28766454"
                           z3="7.71206"
                           zFract="0.34760777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14775"
                           xFract="0.7887003"
                           y3="3.60013"
                           yFract="0.80268309"
                           z3="7.79102"
                           zFract="0.34359138"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.83656"
                           xFract="0.47277027"
                           y3="2.4216"
                           yFract="0.53991866"
                           z3="10.04969"
                           zFract="0.45872399"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.09568"
                           xFract="0.95339229"
                           y3="2.02661"
                           yFract="0.4518519"
                           z3="8.60776"
                           zFract="0.38487854"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.97877"
                           xFract="0.90911611"
                           y3="3.96249"
                           yFract="0.88347469"
                           z3="10.3173"
                           zFract="0.45970135"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.28708"
                           xFract="0.77012909"
                           y3="4.00988"
                           yFract="0.89404074"
                           z3="10.09565"
                           zFract="0.45116738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08327"
                           xFract="0.13689395"
                           y3="0.65309"
                           yFract="0.1456126"
                           z3="5.29925"
                           zFract="0.24564095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35684"
                           xFract="0.13392395"
                           y3="2.89677"
                           yFract="0.64586232"
                           z3="5.48668"
                           zFract="0.2470561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64434"
                           xFract="0.63595704"
                           y3="0.61767"
                           yFract="0.13771538"
                           z3="5.52876"
                           zFract="0.24913141"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96282"
                           xFract="0.63806992"
                           y3="2.89376"
                           yFract="0.64519121"
                           z3="5.62126"
                           zFract="0.24588693"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34637"
                           xFract="0.31020464"
                           y3="1.29132"
                           yFract="0.28791203"
                           z3="7.63524"
                           zFract="0.35107131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5676"
                           xFract="0.28976681"
                           y3="3.60117"
                           yFract="0.80291497"
                           z3="7.66725"
                           zFract="0.34519899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80909"
                           xFract="0.79044485"
                           y3="1.25418"
                           yFract="0.27963131"
                           z3="7.7035"
                           zFract="0.34724556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16407"
                           xFract="0.7878372"
                           y3="3.63631"
                           yFract="0.81074977"
                           z3="7.76839"
                           zFract="0.34241687"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.94216"
                           xFract="0.48588903"
                           y3="2.4873"
                           yFract="0.5545671"
                           z3="10.05182"
                           zFract="0.45840998"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16103"
                           xFract="0.96807878"
                           y3="2.00813"
                           yFract="0.44773161"
                           z3="8.60753"
                           zFract="0.38470999"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.85529"
                           xFract="0.89158994"
                           y3="3.90535"
                           yFract="0.87073479"
                           z3="10.36054"
                           zFract="0.46219183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15479"
                           xFract="0.74934259"
                           y3="3.96676"
                           yFract="0.88442673"
                           z3="10.1313"
                           zFract="0.453302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07516"
                           xFract="0.13654995"
                           y3="0.64207"
                           yFract="0.14315559"
                           z3="5.37175"
                           zFract="0.2491011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35942"
                           xFract="0.13593096"
                           y3="2.88319"
                           yFract="0.64283453"
                           z3="5.49067"
                           zFract="0.24725946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6406"
                           xFract="0.63334149"
                           y3="0.63471"
                           yFract="0.14151461"
                           z3="5.5555"
                           zFract="0.25037452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95131"
                           xFract="0.63668989"
                           y3="2.88615"
                           yFract="0.64349449"
                           z3="5.61521"
                           zFract="0.2456476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3108"
                           xFract="0.30141433"
                           y3="1.30855"
                           yFract="0.29175362"
                           z3="7.66608"
                           zFract="0.35259927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57196"
                           xFract="0.29297646"
                           y3="3.57986"
                           yFract="0.79816371"
                           z3="7.66303"
                           zFract="0.34502303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80395"
                           xFract="0.78628919"
                           y3="1.28265"
                           yFract="0.28597897"
                           z3="7.71026"
                           zFract="0.34753158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15118"
                           xFract="0.78852046"
                           y3="3.60772"
                           yFract="0.80437536"
                           z3="7.78627"
                           zFract="0.34334485"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.85871"
                           xFract="0.47552207"
                           y3="2.43538"
                           yFract="0.54299105"
                           z3="10.05014"
                           zFract="0.45865828"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.10938"
                           xFract="0.95647071"
                           y3="2.02274"
                           yFract="0.45098905"
                           z3="8.60771"
                           zFract="0.38484311"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.95287"
                           xFract="0.90544053"
                           y3="3.9505"
                           yFract="0.88080141"
                           z3="10.32637"
                           zFract="0.46022376"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.25933"
                           xFract="0.76576821"
                           y3="4.00084"
                           yFract="0.89202519"
                           z3="10.10312"
                           zFract="0.45161475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07597"
                           xFract="0.13662881"
                           y3="0.64277"
                           yFract="0.14331166"
                           z3="5.36085"
                           zFract="0.24858366"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36463"
                           xFract="0.13689267"
                           y3="2.8836"
                           yFract="0.64292594"
                           z3="5.4915"
                           zFract="0.24728288"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64385"
                           xFract="0.63355999"
                           y3="0.6384"
                           yFract="0.14233733"
                           z3="5.54286"
                           zFract="0.24976301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94818"
                           xFract="0.63624914"
                           y3="2.88467"
                           yFract="0.64316451"
                           z3="5.62055"
                           zFract="0.24591088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30673"
                           xFract="0.30013769"
                           y3="1.31296"
                           yFract="0.29273687"
                           z3="7.65335"
                           zFract="0.35200343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57263"
                           xFract="0.2926262"
                           y3="3.58418"
                           yFract="0.79912689"
                           z3="7.66503"
                           zFract="0.34510818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82342"
                           xFract="0.78923145"
                           y3="1.29005"
                           yFract="0.28762887"
                           z3="7.7145"
                           zFract="0.34766295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15148"
                           xFract="0.79031658"
                           y3="3.59207"
                           yFract="0.80088604"
                           z3="7.7896"
                           zFract="0.34352713"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.86468"
                           xFract="0.47550787"
                           y3="2.4459"
                           yFract="0.54533658"
                           z3="10.05535"
                           zFract="0.45886913"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.12762"
                           xFract="0.96060788"
                           y3="2.01724"
                           yFract="0.44976277"
                           z3="8.5960"
                           zFract="0.38424754"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.93717"
                           xFract="0.9035914"
                           y3="3.93982"
                           yFract="0.8784202"
                           z3="10.3395"
                           zFract="0.46090597"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.22738"
                           xFract="0.76029326"
                           y3="3.99452"
                           yFract="0.89061608"
                           z3="10.11286"
                           zFract="0.45217674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07681"
                           xFract="0.13671013"
                           y3="0.6435"
                           yFract="0.14347442"
                           z3="5.34944"
                           zFract="0.24804204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37008"
                           xFract="0.13789744"
                           y3="2.88404"
                           yFract="0.64302404"
                           z3="5.49236"
                           zFract="0.24730697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64724"
                           xFract="0.63378556"
                           y3="0.64227"
                           yFract="0.14320018"
                           z3="5.52963"
                           zFract="0.24912297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94489"
                           xFract="0.63578523"
                           y3="2.88312"
                           yFract="0.64281892"
                           z3="5.62614"
                           zFract="0.24618653"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30247"
                           xFract="0.29880211"
                           y3="1.31757"
                           yFract="0.29376472"
                           z3="7.64003"
                           zFract="0.35137999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57334"
                           xFract="0.29226147"
                           y3="3.5887"
                           yFract="0.80013467"
                           z3="7.66713"
                           zFract="0.3451976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84382"
                           xFract="0.79231463"
                           y3="1.2978"
                           yFract="0.28935681"
                           z3="7.71893"
                           zFract="0.34780002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1518"
                           xFract="0.79219876"
                           y3="3.57568"
                           yFract="0.79723174"
                           z3="7.79308"
                           zFract="0.34371766"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.87093"
                           xFract="0.47549227"
                           y3="2.45692"
                           yFract="0.54779359"
                           z3="10.0608"
                           zFract="0.45908966"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.14672"
                           xFract="0.96493907"
                           y3="2.01149"
                           yFract="0.44848075"
                           z3="8.58374"
                           zFract="0.38362398"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.92072"
                           xFract="0.90165393"
                           y3="3.92863"
                           yFract="0.87592528"
                           z3="10.35325"
                           zFract="0.46162043"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.19393"
                           xFract="0.75456053"
                           y3="3.98791"
                           yFract="0.88914232"
                           z3="10.12305"
                           zFract="0.45276475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07709"
                           xFract="0.13680313"
                           y3="0.64315"
                           yFract="0.14339639"
                           z3="5.34523"
                           zFract="0.24784332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37442"
                           xFract="0.1387476"
                           y3="2.88394"
                           yFract="0.64300175"
                           z3="5.49315"
                           zFract="0.24733186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65037"
                           xFract="0.63406527"
                           y3="0.6452"
                           yFract="0.14385345"
                           z3="5.52313"
                           zFract="0.24880258"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9420"
                           xFract="0.635372"
                           y3="2.88181"
                           yFract="0.64252684"
                           z3="5.63008"
                           zFract="0.24638283"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3030"
                           xFract="0.29865802"
                           y3="1.31979"
                           yFract="0.29425969"
                           z3="7.62777"
                           zFract="0.3507967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57445"
                           xFract="0.29223284"
                           y3="3.59089"
                           yFract="0.80062295"
                           z3="7.66891"
                           zFract="0.34527466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85681"
                           xFract="0.79412406"
                           y3="1.30412"
                           yFract="0.29076591"
                           z3="7.72185"
                           zFract="0.34788966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15202"
                           xFract="0.7934341"
                           y3="3.56494"
                           yFract="0.79483715"
                           z3="7.79613"
                           zFract="0.34387877"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.87025"
                           xFract="0.47466778"
                           y3="2.46316"
                           yFract="0.54918486"
                           z3="10.06485"
                           zFract="0.45927215"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.15915"
                           xFract="0.96772754"
                           y3="2.00802"
                           yFract="0.44770708"
                           z3="8.57566"
                           zFract="0.38321294"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.89548"
                           xFract="0.89743845"
                           y3="3.92265"
                           yFract="0.87459198"
                           z3="10.35857"
                           zFract="0.46195408"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.18632"
                           xFract="0.75363794"
                           y3="3.98297"
                           yFract="0.8880409"
                           z3="10.13616"
                           zFract="0.45341309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07729"
                           xFract="0.13686845"
                           y3="0.64291"
                           yFract="0.14334288"
                           z3="5.34227"
                           zFract="0.24770358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37746"
                           xFract="0.13934198"
                           y3="2.88388"
                           yFract="0.64298837"
                           z3="5.49371"
                           zFract="0.24734959"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65258"
                           xFract="0.63426263"
                           y3="0.64727"
                           yFract="0.14431498"
                           z3="5.51855"
                           zFract="0.2485768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93996"
                           xFract="0.6350809"
                           y3="2.88088"
                           yFract="0.64231949"
                           z3="5.63285"
                           zFract="0.24652087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.30338"
                           xFract="0.29855823"
                           y3="1.32135"
                           yFract="0.2946075"
                           z3="7.61915"
                           zFract="0.35038657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57523"
                           xFract="0.29221149"
                           y3="3.59244"
                           yFract="0.80096854"
                           z3="7.67017"
                           zFract="0.34532923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86594"
                           xFract="0.79539604"
                           y3="1.30856"
                           yFract="0.29175585"
                           z3="7.7239"
                           zFract="0.34795255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15218"
                           xFract="0.79430355"
                           y3="3.55739"
                           yFract="0.79315381"
                           z3="7.79827"
                           zFract="0.34399181"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.86976"
                           xFract="0.47408437"
                           y3="2.46756"
                           yFract="0.55016588"
                           z3="10.0677"
                           zFract="0.4594006"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.16789"
                           xFract="0.96968822"
                           y3="2.00558"
                           yFract="0.44716306"
                           z3="8.56998"
                           zFract="0.38292399"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87773"
                           xFract="0.89447333"
                           y3="3.91845"
                           yFract="0.87365555"
                           z3="10.36231"
                           zFract="0.46218866"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.18097"
                           xFract="0.75298902"
                           y3="3.9795"
                           yFract="0.88726723"
                           z3="10.14538"
                           zFract="0.45386904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07726"
                           xFract="0.13696594"
                           y3="0.64198"
                           yFract="0.14313552"
                           z3="5.34445"
                           zFract="0.247808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37881"
                           xFract="0.13959409"
                           y3="2.88396"
                           yFract="0.64300621"
                           z3="5.49383"
                           zFract="0.24735122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65459"
                           xFract="0.63465677"
                           y3="0.64722"
                           yFract="0.14430383"
                           z3="5.52038"
                           zFract="0.24865736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93911"
                           xFract="0.63493767"
                           y3="2.88069"
                           yFract="0.64227713"
                           z3="5.63388"
                           zFract="0.2465722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.31076"
                           xFract="0.30020823"
                           y3="1.31934"
                           yFract="0.29415935"
                           z3="7.61061"
                           zFract="0.34996598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57614"
                           xFract="0.29240852"
                           y3="3.59225"
                           yFract="0.80092617"
                           z3="7.67152"
                           zFract="0.34539058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86658"
                           xFract="0.79537428"
                           y3="1.30987"
                           yFract="0.29204793"
                           z3="7.72413"
                           zFract="0.34795936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15299"
                           xFract="0.79442127"
                           y3="3.55774"
                           yFract="0.79323184"
                           z3="7.79872"
                           zFract="0.34401011"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.86475"
                           xFract="0.47303805"
                           y3="2.46826"
                           yFract="0.55032195"
                           z3="10.06873"
                           zFract="0.45946245"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.17124"
                           xFract="0.97038808"
                           y3="2.00511"
                           yFract="0.44705827"
                           z3="8.56946"
                           zFract="0.38289059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.87164"
                           xFract="0.89351696"
                           y3="3.91646"
                           yFract="0.87321187"
                           z3="10.36621"
                           zFract="0.46239344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.17508"
                           xFract="0.75193249"
                           y3="3.97876"
                           yFract="0.88710224"
                           z3="10.15136"
                           zFract="0.45416923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07718"
                           xFract="0.13726034"
                           y3="0.63919"
                           yFract="0.14251347"
                           z3="5.3510"
                           zFract="0.24812172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38283"
                           xFract="0.14034573"
                           y3="2.88419"
                           yFract="0.64305749"
                           z3="5.49421"
                           zFract="0.24735715"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66063"
                           xFract="0.63584336"
                           y3="0.64705"
                           yFract="0.14426593"
                           z3="5.52589"
                           zFract="0.24890001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93658"
                           xFract="0.63451519"
                           y3="2.88009"
                           yFract="0.64214335"
                           z3="5.63697"
                           zFract="0.2467262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33289"
                           xFract="0.30515742"
                           y3="1.3133"
                           yFract="0.29281268"
                           z3="7.5850"
                           zFract="0.34870471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57885"
                           xFract="0.29299797"
                           y3="3.59166"
                           yFract="0.80079463"
                           z3="7.67559"
                           zFract="0.34557564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8685"
                           xFract="0.79530789"
                           y3="1.31381"
                           yFract="0.29292639"
                           z3="7.72484"
                           zFract="0.34798072"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15544"
                           xFract="0.7947772"
                           y3="3.5588"
                           yFract="0.79346818"
                           z3="7.80006"
                           zFract="0.34406445"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.84972"
                           xFract="0.46990019"
                           y3="2.47035"
                           yFract="0.55078794"
                           z3="10.07185"
                           zFract="0.45964943"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.18129"
                           xFract="0.9724843"
                           y3="2.00373"
                           yFract="0.44675059"
                           z3="8.56791"
                           zFract="0.38279081"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.85335"
                           xFract="0.89064291"
                           y3="3.9105"
                           yFract="0.87188303"
                           z3="10.37792"
                           zFract="0.46300829"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.15742"
                           xFract="0.74876597"
                           y3="3.97653"
                           yFract="0.88660504"
                           z3="10.1693"
                           zFract="0.45506978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07701"
                           xFract="0.1378472"
                           y3="0.63361"
                           yFract="0.14126935"
                           z3="5.36408"
                           zFract="0.24874825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39087"
                           xFract="0.14184679"
                           y3="2.88467"
                           yFract="0.64316451"
                           z3="5.49497"
                           zFract="0.24736898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67272"
                           xFract="0.63821847"
                           y3="0.64671"
                           yFract="0.14419012"
                           z3="5.5369"
                           zFract="0.24938481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93151"
                           xFract="0.63366717"
                           y3="2.8789"
                           yFract="0.64187803"
                           z3="5.64315"
                           zFract="0.2470342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.37716"
                           xFract="0.31505662"
                           y3="1.30123"
                           yFract="0.29012156"
                           z3="7.53377"
                           zFract="0.34618165"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58427"
                           xFract="0.29417464"
                           y3="3.5905"
                           yFract="0.80053599"
                           z3="7.68373"
                           zFract="0.34594574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87235"
                           xFract="0.79517925"
                           y3="1.32167"
                           yFract="0.29467885"
                           z3="7.72625"
                           zFract="0.34802296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16033"
                           xFract="0.79548824"
                           y3="3.56091"
                           yFract="0.79393862"
                           z3="7.80276"
                           zFract="0.34417412"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.81966"
                           xFract="0.46362337"
                           y3="2.47454"
                           yFract="0.55172214"
                           z3="10.07808"
                           zFract="0.46002291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.20138"
                           xFract="0.97667703"
                           y3="2.00095"
                           yFract="0.44613076"
                           z3="8.5648"
                           zFract="0.38259085"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.81677"
                           xFract="0.8848959"
                           y3="3.89857"
                           yFract="0.86922312"
                           z3="10.40134"
                           zFract="0.46423801"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.1221"
                           xFract="0.74243182"
                           y3="3.97208"
                           yFract="0.88561287"
                           z3="10.20518"
                           zFract="0.45687085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07811"
                           xFract="0.13817092"
                           y3="0.63261"
                           yFract="0.14104639"
                           z3="5.36767"
                           zFract="0.24891601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39115"
                           xFract="0.14184317"
                           y3="2.88519"
                           yFract="0.64328045"
                           z3="5.49353"
                           zFract="0.24729941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67797"
                           xFract="0.63957108"
                           y3="0.64367"
                           yFract="0.14351233"
                           z3="5.53693"
                           zFract="0.24937616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93281"
                           xFract="0.63385297"
                           y3="2.87949"
                           yFract="0.64200958"
                           z3="5.64351"
                           zFract="0.24704644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38217"
                           xFract="0.31600076"
                           y3="1.30145"
                           yFract="0.29017061"
                           z3="7.52441"
                           zFract="0.3457255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58566"
                           xFract="0.29445336"
                           y3="3.59041"
                           yFract="0.80051593"
                           z3="7.68802"
                           zFract="0.34614415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87574"
                           xFract="0.79562584"
                           y3="1.32355"
                           yFract="0.29509801"
                           z3="7.72997"
                           zFract="0.34818544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16441"
                           xFract="0.796337"
                           y3="3.56037"
                           yFract="0.79381823"
                           z3="7.80444"
                           zFract="0.34424246"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.80829"
                           xFract="0.46156627"
                           y3="2.47327"
                           yFract="0.55143898"
                           z3="10.07739"
                           zFract="0.46002531"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21033"
                           xFract="0.97871164"
                           y3="1.99821"
                           yFract="0.44551985"
                           z3="8.56144"
                           zFract="0.38241118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.81275"
                           xFract="0.88453631"
                           y3="3.89481"
                           yFract="0.86838479"
                           z3="10.41178"
                           zFract="0.46474813"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.10313"
                           xFract="0.7387266"
                           y3="3.97242"
                           yFract="0.88568868"
                           z3="10.21619"
                           zFract="0.45744414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07881"
                           xFract="0.13837733"
                           y3="0.63197"
                           yFract="0.1409037"
                           z3="5.36995"
                           zFract="0.24902256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39133"
                           xFract="0.1418402"
                           y3="2.88553"
                           yFract="0.64335625"
                           z3="5.49262"
                           zFract="0.24725542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6813"
                           xFract="0.64042921"
                           y3="0.64174"
                           yFract="0.14308201"
                           z3="5.53695"
                           zFract="0.24937071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93364"
                           xFract="0.63397234"
                           y3="2.87986"
                           yFract="0.64209207"
                           z3="5.64374"
                           zFract="0.24705427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38536"
                           xFract="0.31660193"
                           y3="1.30159"
                           yFract="0.29020182"
                           z3="7.51846"
                           zFract="0.34543553"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58654"
                           xFract="0.29463127"
                           y3="3.59034"
                           yFract="0.80050032"
                           z3="7.69075"
                           zFract="0.34627044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8779"
                           xFract="0.79591238"
                           y3="1.32473"
                           yFract="0.29536111"
                           z3="7.73233"
                           zFract="0.34828851"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16701"
                           xFract="0.79687742"
                           y3="3.56003"
                           yFract="0.79374242"
                           z3="7.80552"
                           zFract="0.34428645"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.80106"
                           xFract="0.46025735"
                           y3="2.47247"
                           yFract="0.55126061"
                           z3="10.07696"
                           zFract="0.46002723"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.21601"
                           xFract="0.980003"
                           y3="1.99647"
                           yFract="0.4451319"
                           z3="8.55931"
                           zFract="0.38229726"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.8102"
                           xFract="0.88430876"
                           y3="3.89242"
                           yFract="0.86785192"
                           z3="10.41842"
                           zFract="0.46507255"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.09108"
                           xFract="0.73637255"
                           y3="3.97264"
                           yFract="0.88573773"
                           z3="10.22319"
                           zFract="0.45780859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08051"
                           xFract="0.13875264"
                           y3="0.63155"
                           yFract="0.14081006"
                           z3="5.37224"
                           zFract="0.24912633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39066"
                           xFract="0.1416607"
                           y3="2.88598"
                           yFract="0.64345659"
                           z3="5.4905"
                           zFract="0.24715664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68634"
                           xFract="0.64182785"
                           y3="0.63792"
                           yFract="0.14223031"
                           z3="5.53481"
                           zFract="0.24926165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93617"
                           xFract="0.63436373"
                           y3="2.88074"
                           yFract="0.64228828"
                           z3="5.64344"
                           zFract="0.24703135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38474"
                           xFract="0.31623884"
                           y3="1.30378"
                           yFract="0.2906901"
                           z3="7.51487"
                           zFract="0.34526439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58771"
                           xFract="0.29482748"
                           y3="3.59061"
                           yFract="0.80056052"
                           z3="7.69501"
                           zFract="0.34646747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88185"
                           xFract="0.79655275"
                           y3="1.32584"
                           yFract="0.29560859"
                           z3="7.73722"
                           zFract="0.34850582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.17168"
                           xFract="0.79789244"
                           y3="3.55902"
                           yFract="0.79351723"
                           z3="7.8075"
                           zFract="0.34436801"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.79082"
                           xFract="0.45857198"
                           y3="2.46982"
                           yFract="0.55066977"
                           z3="10.07481"
                           zFract="0.45995984"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.22456"
                           xFract="0.98200469"
                           y3="1.99333"
                           yFract="0.44443181"
                           z3="8.55544"
                           zFract="0.38209537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.79935"
                           xFract="0.88242882"
                           y3="3.89046"
                           yFract="0.86741492"
                           z3="10.42578"
                           zFract="0.46545415"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.08208"
                           xFract="0.73463592"
                           y3="3.97261"
                           yFract="0.88573104"
                           z3="10.23549"
                           zFract="0.45841455"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08564"
                           xFract="0.13988435"
                           y3="0.63029"
                           yFract="0.14052913"
                           z3="5.37911"
                           zFract="0.24943755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38866"
                           xFract="0.14112299"
                           y3="2.88734"
                           yFract="0.64375981"
                           z3="5.48413"
                           zFract="0.2468598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.70144"
                           xFract="0.64601878"
                           y3="0.62647"
                           yFract="0.13967742"
                           z3="5.52839"
                           zFract="0.2489345"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94378"
                           xFract="0.63554398"
                           y3="2.88336"
                           yFract="0.64287243"
                           z3="5.64252"
                           zFract="0.24696164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3829"
                           xFract="0.31515455"
                           y3="1.31034"
                           yFract="0.29215272"
                           z3="7.50409"
                           zFract="0.34475047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59121"
                           xFract="0.29541639"
                           y3="3.5914"
                           yFract="0.80073666"
                           z3="7.70777"
                           zFract="0.34705768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89369"
                           xFract="0.79847082"
                           y3="1.32918"
                           yFract="0.29635327"
                           z3="7.7519"
                           zFract="0.34915823"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18571"
                           xFract="0.80094136"
                           y3="3.55599"
                           yFract="0.79284166"
                           z3="7.81347"
                           zFract="0.34461407"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.76011"
                           xFract="0.45352001"
                           y3="2.46185"
                           yFract="0.54889278"
                           z3="10.06834"
                           zFract="0.4597567"/>
                     <atom elementType="H"
                           id="a18"
                           x3="6.2502"
                           xFract="0.98800786"
                           y3="1.98391"
                           yFract="0.44233153"
                           z3="8.54386"
                           zFract="0.38149112"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.76683"
                           xFract="0.87679592"
                           y3="3.88457"
                           yFract="0.86610169"
                           z3="10.44786"
                           zFract="0.46659889"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.05508"
                           xFract="0.72942381"
                           y3="3.97254"
                           yFract="0.88571543"
                           z3="10.27238"
                           zFract="0.46023192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a18" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09588"
                           xFract="0.14214281"
                           y3="0.62778"
                           yFract="0.1399695"
                           z3="5.39285"
                           zFract="0.25006003"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38465"
                           xFract="0.14004677"
                           y3="2.89005"
                           yFract="0.64436403"
                           z3="5.47139"
                           zFract="0.24626616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73164"
                           xFract="0.65440286"
                           y3="0.60355"
                           yFract="0.13456719"
                           z3="5.51554"
                           zFract="0.24827976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9590"
                           xFract="0.63790448"
                           y3="2.8886"
                           yFract="0.64404074"
                           z3="5.64067"
                           zFract="0.24682175"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3792"
                           xFract="0.31298321"
                           y3="1.32345"
                           yFract="0.29507572"
                           z3="7.48254"
                           zFract="0.34372318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59821"
                           xFract="0.29659421"
                           y3="3.59298"
                           yFract="0.80108893"
                           z3="7.73331"
                           zFract="0.34823905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91736"
                           xFract="0.80230724"
                           y3="1.33584"
                           yFract="0.29783818"
                           z3="7.78125"
                           zFract="0.35046265"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21378"
                           xFract="0.80704114"
                           y3="3.54993"
                           yFract="0.79149053"
                           z3="7.82539"
                           zFract="0.34510522"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.69869"
                           xFract="0.44341385"
                           y3="2.44593"
                           yFract="0.54534327"
                           z3="10.05541"
                           zFract="0.45935088"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12895"
                           xFract="0.00001491"
                           y3="1.96506"
                           yFract="0.43812875"
                           z3="8.20413"
                           zFract="0.3802819"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.70177"
                           xFract="0.86552513"
                           y3="3.8728"
                           yFract="0.86347745"
                           z3="10.49202"
                           zFract="0.4688884"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.00108"
                           xFract="0.7190007"
                           y3="3.97239"
                           yFract="0.88568199"
                           z3="10.34617"
                           zFract="0.46386716"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08932"
                           xFract="0.14069576"
                           y3="0.62939"
                           yFract="0.14032846"
                           z3="5.38404"
                           zFract="0.24966088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38722"
                           xFract="0.14073687"
                           y3="2.88831"
                           yFract="0.64397608"
                           z3="5.47955"
                           zFract="0.24664639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71228"
                           xFract="0.64902851"
                           y3="0.61824"
                           yFract="0.13784247"
                           z3="5.52377"
                           zFract="0.24869914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94925"
                           xFract="0.63639269"
                           y3="2.88524"
                           yFract="0.6432916"
                           z3="5.64185"
                           zFract="0.24691113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38157"
                           xFract="0.31437543"
                           y3="1.31504"
                           yFract="0.29320063"
                           z3="7.49635"
                           zFract="0.34438152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59372"
                           xFract="0.29583945"
                           y3="3.59196"
                           yFract="0.80086152"
                           z3="7.71694"
                           zFract="0.34748187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90219"
                           xFract="0.79984868"
                           y3="1.33157"
                           yFract="0.29688615"
                           z3="7.76244"
                           zFract="0.34962667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19579"
                           xFract="0.80313112"
                           y3="3.55382"
                           yFract="0.79235784"
                           z3="7.81775"
                           zFract="0.34479041"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.73806"
                           xFract="0.44989238"
                           y3="2.45613"
                           yFract="0.54761746"
                           z3="10.0637"
                           zFract="0.45961111"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09609"
                           xFract="-0.00767952"
                           y3="1.97714"
                           yFract="0.4408221"
                           z3="8.21898"
                           zFract="0.38105672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.74346"
                           xFract="0.8727465"
                           y3="3.88035"
                           yFract="0.8651608"
                           z3="10.46372"
                           zFract="0.46742117"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.03569"
                           xFract="0.72568072"
                           y3="3.97249"
                           yFract="0.88570428"
                           z3="10.29888"
                           zFract="0.46153742"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09266"
                           xFract="0.14138146"
                           y3="0.62903"
                           yFract="0.1402482"
                           z3="5.38374"
                           zFract="0.2496377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38941"
                           xFract="0.14133907"
                           y3="2.8867"
                           yFract="0.64361712"
                           z3="5.47744"
                           zFract="0.24654327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.71512"
                           xFract="0.64964753"
                           y3="0.61761"
                           yFract="0.137702"
                           z3="5.52245"
                           zFract="0.24862976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95111"
                           xFract="0.63679338"
                           y3="2.88487"
                           yFract="0.6432091"
                           z3="5.64326"
                           zFract="0.24697286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38535"
                           xFract="0.31526281"
                           y3="1.31363"
                           yFract="0.29288625"
                           z3="7.49678"
                           zFract="0.34439324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59701"
                           xFract="0.29629114"
                           y3="3.59362"
                           yFract="0.80123163"
                           z3="7.71821"
                           zFract="0.34752948"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90259"
                           xFract="0.80006706"
                           y3="1.3303"
                           yFract="0.29660299"
                           z3="7.76675"
                           zFract="0.34983085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19984"
                           xFract="0.80360535"
                           y3="3.5566"
                           yFract="0.79297767"
                           z3="7.81854"
                           zFract="0.34481133"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.72922"
                           xFract="0.44894968"
                           y3="2.44923"
                           yFract="0.54607903"
                           z3="10.05963"
                           zFract="0.45945624"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.0991"
                           xFract="-0.00701208"
                           y3="1.97637"
                           yFract="0.44065042"
                           z3="8.21988"
                           zFract="0.38109175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.73346"
                           xFract="0.8709998"
                           y3="3.87867"
                           yFract="0.86478623"
                           z3="10.47347"
                           zFract="0.46791253"/>
                     <atom elementType="H"
                           id="a20"
                           x3="6.02313"
                           xFract="0.72316588"
                           y3="3.97327"
                           yFract="0.88587819"
                           z3="10.31343"
                           zFract="0.46225839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.10268"
                           xFract="0.14344079"
                           y3="0.62793"
                           yFract="0.14000294"
                           z3="5.38283"
                           zFract="0.24956772"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3960"
                           xFract="0.14315065"
                           y3="2.88186"
                           yFract="0.64253799"
                           z3="5.4711"
                           zFract="0.24623341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72361"
                           xFract="0.65149658"
                           y3="0.61574"
                           yFract="0.13728507"
                           z3="5.51846"
                           zFract="0.24842025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95669"
                           xFract="0.63799543"
                           y3="2.88376"
                           yFract="0.64296162"
                           z3="5.64748"
                           zFract="0.24715758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3967"
                           xFract="0.317928"
                           y3="1.30939"
                           yFract="0.29194091"
                           z3="7.49807"
                           zFract="0.3444284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60688"
                           xFract="0.2976451"
                           y3="3.59861"
                           yFract="0.8023442"
                           z3="7.7220"
                           zFract="0.34767137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90381"
                           xFract="0.80072607"
                           y3="1.32649"
                           yFract="0.29575351"
                           z3="7.7797"
                           zFract="0.35044428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2120"
                           xFract="0.80502886"
                           y3="3.56495"
                           yFract="0.79483938"
                           z3="7.82092"
                           zFract="0.34487451"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.7027"
                           xFract="0.4461238"
                           y3="2.42851"
                           yFract="0.54145931"
                           z3="10.04742"
                           zFract="0.45899167"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.10815"
                           xFract="-0.00500701"
                           y3="1.97407"
                           yFract="0.44013761"
                           z3="8.22257"
                           zFract="0.38119631"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.70346"
                           xFract="0.86575635"
                           y3="3.87366"
                           yFract="0.8636692"
                           z3="10.50274"
                           zFract="0.46938754"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.98547"
                           xFract="0.715623"
                           y3="3.97563"
                           yFract="0.88640438"
                           z3="10.35708"
                           zFract="0.46442119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.12273"
                           xFract="0.14755915"
                           y3="0.62575"
                           yFract="0.13951689"
                           z3="5.3810"
                           zFract="0.24942722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40917"
                           xFract="0.14677188"
                           y3="2.87218"
                           yFract="0.64037974"
                           z3="5.45843"
                           zFract="0.24561419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74061"
                           xFract="0.65519855"
                           y3="0.6120"
                           yFract="0.1364512"
                           z3="5.5105"
                           zFract="0.24800214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96784"
                           xFract="0.64039761"
                           y3="2.88154"
                           yFract="0.64246665"
                           z3="5.65592"
                           zFract="0.24752706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.4194"
                           xFract="0.32325949"
                           y3="1.3009"
                           yFract="0.29004798"
                           z3="7.50064"
                           zFract="0.34449825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62662"
                           xFract="0.30035523"
                           y3="3.60857"
                           yFract="0.80456487"
                           z3="7.72957"
                           zFract="0.34795469"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90624"
                           xFract="0.80204326"
                           y3="1.31886"
                           yFract="0.29405233"
                           z3="7.8056"
                           zFract="0.35167119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23631"
                           xFract="0.80787507"
                           y3="3.58164"
                           yFract="0.79856057"
                           z3="7.82567"
                           zFract="0.34500045"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.64966"
                           xFract="0.44047315"
                           y3="2.38706"
                           yFract="0.53221764"
                           z3="10.02299"
                           zFract="0.45806208"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12624"
                           xFract="-0.00099769"
                           y3="1.96946"
                           yFract="0.43910977"
                           z3="8.22795"
                           zFract="0.38140548"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.64345"
                           xFract="0.85526862"
                           y3="3.86363"
                           yFract="0.86143292"
                           z3="10.56126"
                           zFract="0.47233664"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.91014"
                           xFract="0.7005353"
                           y3="3.98035"
                           yFract="0.88745675"
                           z3="10.44438"
                           zFract="0.46874684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1247"
                           xFract="0.14797"
                           y3="0.62548"
                           yFract="0.13945669"
                           z3="5.38095"
                           zFract="0.24941963"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41096"
                           xFract="0.14723455"
                           y3="2.87113"
                           yFract="0.64014564"
                           z3="5.45791"
                           zFract="0.24558626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74221"
                           xFract="0.65549566"
                           y3="0.61211"
                           yFract="0.13647572"
                           z3="5.51013"
                           zFract="0.24797989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96908"
                           xFract="0.64070176"
                           y3="2.88096"
                           yFract="0.64233733"
                           z3="5.65719"
                           zFract="0.24758433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.42174"
                           xFract="0.32378296"
                           y3="1.30026"
                           yFract="0.28990529"
                           z3="7.50151"
                           zFract="0.34453359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62903"
                           xFract="0.3006901"
                           y3="3.60975"
                           yFract="0.80482796"
                           z3="7.72953"
                           zFract="0.34794388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9073"
                           xFract="0.80230705"
                           y3="1.31833"
                           yFract="0.29393416"
                           z3="7.80792"
                           zFract="0.3517784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.23889"
                           xFract="0.80827834"
                           y3="3.5825"
                           yFract="0.79875232"
                           z3="7.82575"
                           zFract="0.34499535"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.64399"
                           xFract="0.43992341"
                           y3="2.38214"
                           yFract="0.53112068"
                           z3="10.02034"
                           zFract="0.45796171"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12713"
                           xFract="-0.00083451"
                           y3="1.96954"
                           yFract="0.4391276"
                           z3="8.22869"
                           zFract="0.38143767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.63348"
                           xFract="0.85343554"
                           y3="3.86278"
                           yFract="0.8612434"
                           z3="10.56791"
                           zFract="0.47268037"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.90444"
                           xFract="0.69945554"
                           y3="3.98015"
                           yFract="0.88741215"
                           z3="10.4553"
                           zFract="0.46927849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.13061"
                           xFract="0.14920031"
                           y3="0.62469"
                           yFract="0.13928055"
                           z3="5.38081"
                           zFract="0.2493973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41634"
                           xFract="0.14862451"
                           y3="2.86798"
                           yFract="0.63944331"
                           z3="5.45635"
                           zFract="0.24550245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74701"
                           xFract="0.65638588"
                           y3="0.61245"
                           yFract="0.13655153"
                           z3="5.50902"
                           zFract="0.24791314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97281"
                           xFract="0.64161834"
                           y3="2.8792"
                           yFract="0.64194492"
                           z3="5.66101"
                           zFract="0.24775662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.42878"
                           xFract="0.32535723"
                           y3="1.29834"
                           yFract="0.2894772"
                           z3="7.50412"
                           zFract="0.34463954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.63628"
                           xFract="0.30169525"
                           y3="3.61332"
                           yFract="0.80562393"
                           z3="7.72938"
                           zFract="0.34790993"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91048"
                           xFract="0.80309732"
                           y3="1.31675"
                           yFract="0.29358189"
                           z3="7.81491"
                           zFract="0.35210144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.24663"
                           xFract="0.80948706"
                           y3="3.58509"
                           yFract="0.79932978"
                           z3="7.82598"
                           zFract="0.34497953"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.62696"
                           xFract="0.4382714"
                           y3="2.36737"
                           yFract="0.52782757"
                           z3="10.01239"
                           zFract="0.45766068"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12978"
                           xFract="-0.00035217"
                           y3="1.96981"
                           yFract="0.4391878"
                           z3="8.23093"
                           zFract="0.38153518"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.60358"
                           xFract="0.8479382"
                           y3="3.86023"
                           yFract="0.86067485"
                           z3="10.58786"
                           zFract="0.47371154"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.88734"
                           xFract="0.69621403"
                           y3="3.97957"
                           yFract="0.88728284"
                           z3="10.48807"
                           zFract="0.47087389"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14241"
                           xFract="0.15165818"
                           y3="0.6231"
                           yFract="0.13892605"
                           z3="5.38051"
                           zFract="0.24935176"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42711"
                           xFract="0.15140635"
                           y3="2.86168"
                           yFract="0.63803867"
                           z3="5.45323"
                           zFract="0.24533478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75661"
                           xFract="0.65816631"
                           y3="0.61313"
                           yFract="0.13670314"
                           z3="5.5068"
                           zFract="0.24777963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98027"
                           xFract="0.6434493"
                           y3="2.8757"
                           yFract="0.64116456"
                           z3="5.66863"
                           zFract="0.24810022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.44284"
                           xFract="0.32850303"
                           y3="1.29449"
                           yFract="0.28861881"
                           z3="7.50935"
                           zFract="0.34485199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.65078"
                           xFract="0.30370775"
                           y3="3.62044"
                           yFract="0.8072114"
                           z3="7.72908"
                           zFract="0.34784205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91684"
                           xFract="0.80468007"
                           y3="1.31357"
                           yFract="0.29287288"
                           z3="7.82887"
                           zFract="0.35274661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2621"
                           xFract="0.81190255"
                           y3="3.59027"
                           yFract="0.80048471"
                           z3="7.82645"
                           zFract="0.3449484"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.59292"
                           xFract="0.43497126"
                           y3="2.33783"
                           yFract="0.52124135"
                           z3="9.99649"
                           zFract="0.45705856"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.13509"
                           xFract="0.00061554"
                           y3="1.97034"
                           yFract="0.43930597"
                           z3="8.23541"
                           zFract="0.38173021"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.54377"
                           xFract="0.8369405"
                           y3="3.85514"
                           yFract="0.85953999"
                           z3="10.62777"
                           zFract="0.47577437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.85316"
                           xFract="0.68973487"
                           y3="3.97841"
                           yFract="0.8870242"
                           z3="10.55361"
                           zFract="0.47406464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.13535"
                           xFract="0.15018777"
                           y3="0.62405"
                           yFract="0.13913786"
                           z3="5.38069"
                           zFract="0.24937903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42067"
                           xFract="0.14974261"
                           y3="2.86545"
                           yFract="0.63887923"
                           z3="5.4551"
                           zFract="0.24543524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75087"
                           xFract="0.65710103"
                           y3="0.61273"
                           yFract="0.13661396"
                           z3="5.50813"
                           zFract="0.24785957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97581"
                           xFract="0.64235493"
                           y3="2.87779"
                           yFract="0.64163055"
                           z3="5.66407"
                           zFract="0.24789459"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.43442"
                           xFract="0.32661976"
                           y3="1.29679"
                           yFract="0.28913162"
                           z3="7.50622"
                           zFract="0.34472487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6421"
                           xFract="0.30250278"
                           y3="3.61618"
                           yFract="0.80626159"
                           z3="7.72926"
                           zFract="0.3478827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91303"
                           xFract="0.80373247"
                           y3="1.31547"
                           yFract="0.2932965"
                           z3="7.82051"
                           zFract="0.35236026"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25284"
                           xFract="0.81045662"
                           y3="3.58717"
                           yFract="0.79979354"
                           z3="7.82617"
                           zFract="0.3449671"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.61329"
                           xFract="0.43694579"
                           y3="2.35551"
                           yFract="0.52518327"
                           z3="10.00601"
                           zFract="0.45741912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.13192"
                           xFract="0.00003823"
                           y3="1.97002"
                           yFract="0.43923462"
                           z3="8.23273"
                           zFract="0.38161353"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.57956"
                           xFract="0.84352101"
                           y3="3.85819"
                           yFract="0.86022002"
                           z3="10.60388"
                           zFract="0.4745396"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.87362"
                           xFract="0.69361375"
                           y3="3.9791"
                           yFract="0.88717805"
                           z3="10.51438"
                           zFract="0.47215477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.13811"
                           xFract="0.15077023"
                           y3="0.62361"
                           yFract="0.13903976"
                           z3="5.38118"
                           zFract="0.24939491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.42439"
                           xFract="0.15062505"
                           y3="2.86398"
                           yFract="0.63855148"
                           z3="5.45631"
                           zFract="0.24548401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75325"
                           xFract="0.65744787"
                           y3="0.61375"
                           yFract="0.13684138"
                           z3="5.50873"
                           zFract="0.24787929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97832"
                           xFract="0.64302677"
                           y3="2.87611"
                           yFract="0.64125598"
                           z3="5.66684"
                           zFract="0.24802076"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.43762"
                           xFract="0.32723952"
                           y3="1.29678"
                           yFract="0.28912939"
                           z3="7.50908"
                           zFract="0.3448505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.64684"
                           xFract="0.30319593"
                           y3="3.61819"
                           yFract="0.80670974"
                           z3="7.72746"
                           zFract="0.3477808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91715"
                           xFract="0.80453454"
                           y3="1.31542"
                           yFract="0.29328535"
                           z3="7.82324"
                           zFract="0.35247717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.25727"
                           xFract="0.81144745"
                           y3="3.58596"
                           yFract="0.79952376"
                           z3="7.82515"
                           zFract="0.34490824"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.60334"
                           xFract="0.43604172"
                           y3="2.34633"
                           yFract="0.5231365"
                           z3="10.00149"
                           zFract="0.45725005"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.1313"
                           xFract="-0.00024046"
                           y3="1.97145"
                           yFract="0.43955346"
                           z3="8.23403"
                           zFract="0.38167422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.56506"
                           xFract="0.84104648"
                           y3="3.85523"
                           yFract="0.85956006"
                           z3="10.61817"
                           zFract="0.47526015"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.85816"
                           xFract="0.69066598"
                           y3="3.97873"
                           yFract="0.88709555"
                           z3="10.53561"
                           zFract="0.47320099"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.14638"
                           xFract="0.15251566"
                           y3="0.62229"
                           yFract="0.13874545"
                           z3="5.38265"
                           zFract="0.24944256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43555"
                           xFract="0.1532735"
                           y3="2.85956"
                           yFract="0.637566"
                           z3="5.45994"
                           zFract="0.24563035"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7604"
                           xFract="0.65849032"
                           y3="0.61681"
                           yFract="0.13752363"
                           z3="5.51051"
                           zFract="0.24793747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98585"
                           xFract="0.6450434"
                           y3="2.87106"
                           yFract="0.64013003"
                           z3="5.67516"
                           zFract="0.24839975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.44723"
                           xFract="0.32910297"
                           y3="1.29673"
                           yFract="0.28911824"
                           z3="7.51765"
                           zFract="0.34522692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66105"
                           xFract="0.30527232"
                           y3="3.62423"
                           yFract="0.80805642"
                           z3="7.72205"
                           zFract="0.34747463"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9295"
                           xFract="0.80693881"
                           y3="1.31527"
                           yFract="0.29325191"
                           z3="7.83143"
                           zFract="0.35282794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27055"
                           xFract="0.81441691"
                           y3="3.58234"
                           yFract="0.79871665"
                           z3="7.82209"
                           zFract="0.34473169"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.57348"
                           xFract="0.43332756"
                           y3="2.31879"
                           yFract="0.5169962"
                           z3="9.98795"
                           zFract="0.4567438"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12944"
                           xFract="-0.00107539"
                           y3="1.97573"
                           yFract="0.44050772"
                           z3="8.23792"
                           zFract="0.38185585"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.52155"
                           xFract="0.83362208"
                           y3="3.84634"
                           yFract="0.85757795"
                           z3="10.66102"
                           zFract="0.4774209"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.81178"
                           xFract="0.68182266"
                           y3="3.97762"
                           yFract="0.88684807"
                           z3="10.59927"
                           zFract="0.47633821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.16294"
                           xFract="0.1560115"
                           y3="0.61964"
                           yFract="0.13815461"
                           z3="5.38559"
                           zFract="0.24953782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.45787"
                           xFract="0.1585704"
                           y3="2.85072"
                           yFract="0.63559503"
                           z3="5.46721"
                           zFract="0.24592348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77471"
                           xFract="0.66057716"
                           y3="0.62293"
                           yFract="0.13888815"
                           z3="5.51409"
                           zFract="0.24805475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00091"
                           xFract="0.64907777"
                           y3="2.86095"
                           yFract="0.63787591"
                           z3="5.6918"
                           zFract="0.24915775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.46644"
                           xFract="0.33282792"
                           y3="1.29663"
                           yFract="0.28909594"
                           z3="7.53479"
                           zFract="0.3459798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.68948"
                           xFract="0.30942592"
                           y3="3.63632"
                           yFract="0.810752"
                           z3="7.71124"
                           zFract="0.34686271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95421"
                           xFract="0.8117504"
                           y3="1.31496"
                           yFract="0.29318279"
                           z3="7.8478"
                           zFract="0.35352899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.29712"
                           xFract="0.82035886"
                           y3="3.57509"
                           yFract="0.79710019"
                           z3="7.81597"
                           zFract="0.34437857"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.51376"
                           xFract="0.42790148"
                           y3="2.26369"
                           yFract="0.50471113"
                           z3="9.96085"
                           zFract="0.45573039"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12573"
                           xFract="-0.00274445"
                           y3="1.9843"
                           yFract="0.44241849"
                           z3="8.24572"
                           zFract="0.38222001"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.43452"
                           xFract="0.81877133"
                           y3="3.82856"
                           yFract="0.85361373"
                           z3="10.74672"
                           zFract="0.48174244"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.71901"
                           xFract="0.66413519"
                           y3="3.97539"
                           yFract="0.88635087"
                           z3="10.7266"
                           zFract="0.48261318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.17058"
                           xFract="0.15762514"
                           y3="0.61841"
                           yFract="0.13788037"
                           z3="5.38695"
                           zFract="0.24958195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.46817"
                           xFract="0.16101482"
                           y3="2.84664"
                           yFract="0.63468536"
                           z3="5.47057"
                           zFract="0.246059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78131"
                           xFract="0.66153994"
                           y3="0.62575"
                           yFract="0.13951689"
                           z3="5.51574"
                           zFract="0.24810879"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00786"
                           xFract="0.65093896"
                           y3="2.85629"
                           yFract="0.63683692"
                           z3="5.69948"
                           zFract="0.24950759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.47531"
                           xFract="0.33454719"
                           y3="1.29659"
                           yFract="0.28908703"
                           z3="7.54269"
                           zFract="0.34632676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.7026"
                           xFract="0.31134267"
                           y3="3.6419"
                           yFract="0.81199611"
                           z3="7.70625"
                           zFract="0.34658026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.96561"
                           xFract="0.8139699"
                           y3="1.31482"
                           yFract="0.29315158"
                           z3="7.85535"
                           zFract="0.35385231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.30939"
                           xFract="0.82310196"
                           y3="3.57175"
                           yFract="0.7963555"
                           z3="7.81315"
                           zFract="0.34421579"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4862"
                           xFract="0.42539653"
                           y3="2.23827"
                           yFract="0.4990435"
                           z3="9.94835"
                           zFract="0.455263"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12402"
                           xFract="-0.00351374"
                           y3="1.98825"
                           yFract="0.44329918"
                           z3="8.24932"
                           zFract="0.38238809"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.39436"
                           xFract="0.81191906"
                           y3="3.82035"
                           yFract="0.85178323"
                           z3="10.78627"
                           zFract="0.4837368"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.6762"
                           xFract="0.65597316"
                           y3="3.97436"
                           yFract="0.88612122"
                           z3="10.78536"
                           zFract="0.48550894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.17127"
                           xFract="0.1576286"
                           y3="0.61958"
                           yFract="0.13814123"
                           z3="5.38888"
                           zFract="0.249669"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.47068"
                           xFract="0.16113246"
                           y3="2.84995"
                           yFract="0.63542336"
                           z3="5.47564"
                           zFract="0.24628528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78228"
                           xFract="0.66189295"
                           y3="0.62426"
                           yFract="0.13918468"
                           z3="5.52127"
                           zFract="0.24836922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01516"
                           xFract="0.65243134"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.69707"
                           zFract="0.24937411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.47425"
                           xFract="0.33399464"
                           y3="1.29972"
                           yFract="0.28978489"
                           z3="7.54912"
                           zFract="0.34662776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.70719"
                           xFract="0.31267985"
                           y3="3.63785"
                           yFract="0.81109313"
                           z3="7.70547"
                           zFract="0.346537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.97106"
                           xFract="0.81503576"
                           y3="1.31471"
                           yFract="0.29312705"
                           z3="7.84847"
                           zFract="0.35351238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31319"
                           xFract="0.82437637"
                           y3="3.56689"
                           yFract="0.79527192"
                           z3="7.80895"
                           zFract="0.34401491"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.47754"
                           xFract="0.42418766"
                           y3="2.23408"
                           yFract="0.4981093"
                           z3="9.94614"
                           zFract="0.45519078"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.12091"
                           xFract="-0.00473139"
                           y3="1.9938"
                           yFract="0.4445366"
                           z3="8.25121"
                           zFract="0.38247691"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.37175"
                           xFract="0.80845083"
                           y3="3.81222"
                           yFract="0.84997057"
                           z3="10.81171"
                           zFract="0.48501511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.65684"
                           xFract="0.65292334"
                           y3="3.96812"
                           yFract="0.88472995"
                           z3="10.81996"
                           zFract="0.4872066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.17332"
                           xFract="0.1576351"
                           y3="0.62309"
                           yFract="0.13892382"
                           z3="5.39465"
                           zFract="0.24992928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.47824"
                           xFract="0.16148896"
                           y3="2.8599"
                           yFract="0.6376418"
                           z3="5.49088"
                           zFract="0.2469654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7852"
                           xFract="0.66295614"
                           y3="0.61977"
                           yFract="0.13818359"
                           z3="5.53785"
                           zFract="0.24915003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.03705"
                           xFract="0.65690543"
                           y3="2.85338"
                           yFract="0.63618811"
                           z3="5.68984"
                           zFract="0.2489737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.4711"
                           xFract="0.33234389"
                           y3="1.3091"
                           yFract="0.29187625"
                           z3="7.56839"
                           zFract="0.34752976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.72096"
                           xFract="0.3166914"
                           y3="3.6257"
                           yFract="0.80838417"
                           z3="7.70314"
                           zFract="0.3464077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.98739"
                           xFract="0.8182317"
                           y3="1.31436"
                           yFract="0.29304902"
                           z3="7.82782"
                           zFract="0.35249221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32461"
                           xFract="0.82820459"
                           y3="3.5523"
                           yFract="0.79201894"
                           z3="7.79637"
                           zFract="0.34341318"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.45154"
                           xFract="0.42055826"
                           y3="2.2215"
                           yFract="0.49530447"
                           z3="9.93953"
                           zFract="0.45497516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.11158"
                           xFract="-0.00838433"
                           y3="2.01045"
                           yFract="0.44824888"
                           z3="8.25691"
                           zFract="0.38274477"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.30394"
                           xFract="0.79804999"
                           y3="3.78783"
                           yFract="0.84453259"
                           z3="10.88803"
                           zFract="0.48884997"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.59874"
                           xFract="0.64377223"
                           y3="3.94938"
                           yFract="0.88055169"
                           z3="10.92374"
                           zFract="0.49229874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.17743"
                           xFract="0.15765113"
                           y3="0.6301"
                           yFract="0.14048677"
                           z3="5.40619"
                           zFract="0.25044982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.49335"
                           xFract="0.16220224"
                           y3="2.87978"
                           yFract="0.64207424"
                           z3="5.52136"
                           zFract="0.24832572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.79105"
                           xFract="0.66508223"
                           y3="0.61081"
                           yFract="0.13618588"
                           z3="5.57102"
                           zFract="0.25071207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08085"
                           xFract="0.66585747"
                           y3="2.84902"
                           yFract="0.635216"
                           z3="5.67538"
                           zFract="0.24817281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.46479"
                           xFract="0.32903935"
                           y3="1.32787"
                           yFract="0.2960612"
                           z3="7.60694"
                           zFract="0.34933423"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.7485"
                           xFract="0.3247145"
                           y3="3.6014"
                           yFract="0.80296625"
                           z3="7.69846"
                           zFract="0.34614816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.02006"
                           xFract="0.82462439"
                           y3="1.31367"
                           yFract="0.29289517"
                           z3="7.78653"
                           zFract="0.35045228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.34745"
                           xFract="0.83586102"
                           y3="3.52312"
                           yFract="0.78551299"
                           z3="7.77121"
                           zFract="0.34220973"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39956"
                           xFract="0.41330334"
                           y3="2.19634"
                           yFract="0.48969481"
                           z3="9.92629"
                           zFract="0.45454291"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09293"
                           xFract="-0.01568829"
                           y3="2.04375"
                           yFract="0.45567343"
                           z3="8.2683"
                           zFract="0.38328001"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.16831"
                           xFract="0.7772486"
                           y3="3.73903"
                           yFract="0.83365217"
                           z3="11.04066"
                           zFract="0.49651927"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.48254"
                           xFract="0.62546889"
                           y3="3.91191"
                           yFract="0.8721974"
                           z3="11.13131"
                           zFract="0.50248345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.17541"
                           xFract="0.15764377"
                           y3="0.62665"
                           yFract="0.13971755"
                           z3="5.40052"
                           zFract="0.25019407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.48592"
                           xFract="0.16185089"
                           y3="2.87001"
                           yFract="0.63989592"
                           z3="5.50638"
                           zFract="0.24765718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78818"
                           xFract="0.6640387"
                           y3="0.61521"
                           yFract="0.1371669"
                           z3="5.55472"
                           zFract="0.24994447"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05932"
                           xFract="0.66145742"
                           y3="2.85116"
                           yFract="0.63569314"
                           z3="5.68249"
                           zFract="0.2485666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.46789"
                           xFract="0.33066377"
                           y3="1.31864"
                           yFract="0.29400328"
                           z3="7.58799"
                           zFract="0.34844722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.73496"
                           xFract="0.32076963"
                           y3="3.61335"
                           yFract="0.80563062"
                           z3="7.70076"
                           zFract="0.34627572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.0040"
                           xFract="0.82148176"
                           y3="1.31401"
                           yFract="0.29297098"
                           z3="7.80683"
                           zFract="0.35145519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33623"
                           xFract="0.83209923"
                           y3="3.53746"
                           yFract="0.78871022"
                           z3="7.78358"
                           zFract="0.34280139"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42511"
                           xFract="0.41686906"
                           y3="2.20871"
                           yFract="0.49245282"
                           z3="9.9328"
                           zFract="0.45475547"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.1021"
                           xFract="-0.01209849"
                           y3="2.02739"
                           yFract="0.45202581"
                           z3="8.2627"
                           zFract="0.38301683"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.23497"
                           xFract="0.78747265"
                           y3="3.76301"
                           yFract="0.83899873"
                           z3="10.96564"
                           zFract="0.49274971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.53965"
                           xFract="0.63446415"
                           y3="3.93033"
                           yFract="0.87630431"
                           z3="11.02929"
                           zFract="0.49747769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.17713"
                           xFract="0.15787856"
                           y3="0.62753"
                           yFract="0.13991376"
                           z3="5.40174"
                           zFract="0.25024516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.48975"
                           xFract="0.16235255"
                           y3="2.87216"
                           yFract="0.64037529"
                           z3="5.50796"
                           zFract="0.24771703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78736"
                           xFract="0.66384241"
                           y3="0.61555"
                           yFract="0.1372427"
                           z3="5.5586"
                           zFract="0.2501292"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.06368"
                           xFract="0.66221149"
                           y3="2.85196"
                           yFract="0.6358715"
                           z3="5.67817"
                           zFract="0.24834899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.46686"
                           xFract="0.33046908"
                           y3="1.3186"
                           yFract="0.29399436"
                           z3="7.5926"
                           zFract="0.34866762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.73855"
                           xFract="0.32194236"
                           y3="3.60904"
                           yFract="0.80466966"
                           z3="7.70064"
                           zFract="0.3462669"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00565"
                           xFract="0.82197623"
                           y3="1.31243"
                           yFract="0.2926187"
                           z3="7.79893"
                           zFract="0.35108059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33717"
                           xFract="0.83234205"
                           y3="3.53691"
                           yFract="0.7885876"
                           z3="7.78184"
                           zFract="0.34271756"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42052"
                           xFract="0.41613939"
                           y3="2.20729"
                           yFract="0.49213622"
                           z3="9.93336"
                           zFract="0.45479749"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09813"
                           xFract="-0.01338799"
                           y3="2.03209"
                           yFract="0.45307372"
                           z3="8.26524"
                           zFract="0.3831402"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.22272"
                           xFract="0.78619722"
                           y3="3.75317"
                           yFract="0.83680481"
                           z3="10.98896"
                           zFract="0.49390102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.5162"
                           xFract="0.63048256"
                           y3="3.92536"
                           yFract="0.8751962"
                           z3="11.06153"
                           zFract="0.49907376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1796"
                           xFract="0.15821726"
                           y3="0.62878"
                           yFract="0.14019246"
                           z3="5.40348"
                           zFract="0.25031799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.49523"
                           xFract="0.16306992"
                           y3="2.87524"
                           yFract="0.641062"
                           z3="5.51024"
                           zFract="0.24780358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78618"
                           xFract="0.66356208"
                           y3="0.61602"
                           yFract="0.1373475"
                           z3="5.56417"
                           zFract="0.25039445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.06993"
                           xFract="0.66329207"
                           y3="2.85311"
                           yFract="0.63612791"
                           z3="5.67198"
                           zFract="0.24803718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.46538"
                           xFract="0.33018962"
                           y3="1.31854"
                           yFract="0.29398099"
                           z3="7.5992"
                           zFract="0.34898318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.74369"
                           xFract="0.32362132"
                           y3="3.60287"
                           yFract="0.803294"
                           z3="7.70048"
                           zFract="0.34625483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00801"
                           xFract="0.82268571"
                           y3="1.31015"
                           yFract="0.29211036"
                           z3="7.78762"
                           zFract="0.35054433"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33853"
                           xFract="0.83269271"
                           y3="3.53612"
                           yFract="0.78841146"
                           z3="7.77936"
                           zFract="0.34259802"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41396"
                           xFract="0.4150955"
                           y3="2.20527"
                           yFract="0.49168584"
                           z3="9.93417"
                           zFract="0.45485798"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.09245"
                           xFract="-0.01523355"
                           y3="2.03882"
                           yFract="0.45457424"
                           z3="8.26888"
                           zFract="0.38331697"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.20518"
                           xFract="0.7843722"
                           y3="3.73907"
                           yFract="0.83366108"
                           z3="11.02236"
                           zFract="0.49554998"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4826"
                           xFract="0.62477747"
                           y3="3.91824"
                           yFract="0.87360873"
                           z3="11.1077"
                           zFract="0.5013595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.18323"
                           xFract="0.15883575"
                           y3="0.62953"
                           yFract="0.14035968"
                           z3="5.40412"
                           zFract="0.25033644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.50169"
                           xFract="0.16417001"
                           y3="2.87658"
                           yFract="0.64136077"
                           z3="5.50851"
                           zFract="0.24770113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78356"
                           xFract="0.66275681"
                           y3="0.61871"
                           yFract="0.13794726"
                           z3="5.56682"
                           zFract="0.25052246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07241"
                           xFract="0.66347277"
                           y3="2.8558"
                           yFract="0.63672767"
                           z3="5.66477"
                           zFract="0.24768558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.46355"
                           xFract="0.330209"
                           y3="1.31518"
                           yFract="0.29323184"
                           z3="7.60341"
                           zFract="0.34919257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.74733"
                           xFract="0.32494699"
                           y3="3.59727"
                           yFract="0.80204543"
                           z3="7.70093"
                           zFract="0.34627489"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00658"
                           xFract="0.8227802"
                           y3="1.30681"
                           yFract="0.29136567"
                           z3="7.77693"
                           zFract="0.35005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33688"
                           xFract="0.8319739"
                           y3="3.53972"
                           yFract="0.78921411"
                           z3="7.78008"
                           zFract="0.34263072"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41195"
                           xFract="0.41465248"
                           y3="2.20576"
                           yFract="0.49179509"
                           z3="9.93778"
                           zFract="0.45503317"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.08604"
                           xFract="-0.01701811"
                           y3="2.04373"
                           yFract="0.45566897"
                           z3="8.27251"
                           zFract="0.38349842"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.18252"
                           xFract="0.78120195"
                           y3="3.72817"
                           yFract="0.83123083"
                           z3="11.05377"
                           zFract="0.49711454"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.46327"
                           xFract="0.6220733"
                           y3="3.90894"
                           yFract="0.87153521"
                           z3="11.1475"
                           zFract="0.50330737"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.1941"
                           xFract="0.16068734"
                           y3="0.63178"
                           yFract="0.14086134"
                           z3="5.40603"
                           zFract="0.25039137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.52105"
                           xFract="0.16746861"
                           y3="2.88058"
                           yFract="0.6422526"
                           z3="5.50331"
                           zFract="0.24739341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77569"
                           xFract="0.66033903"
                           y3="0.62678"
                           yFract="0.13974654"
                           z3="5.57475"
                           zFract="0.25090559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07988"
                           xFract="0.66402289"
                           y3="2.86385"
                           yFract="0.63852249"
                           z3="5.64314"
                           zFract="0.24663074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.45809"
                           xFract="0.33027626"
                           y3="1.30507"
                           yFract="0.29097772"
                           z3="7.61604"
                           zFract="0.34982071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.75826"
                           xFract="0.32892814"
                           y3="3.58045"
                           yFract="0.79829525"
                           z3="7.70231"
                           zFract="0.34633651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00228"
                           xFract="0.82306506"
                           y3="1.29676"
                           yFract="0.28912493"
                           z3="7.74485"
                           zFract="0.34856663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.33193"
                           xFract="0.82981856"
                           y3="3.55051"
                           yFract="0.79161985"
                           z3="7.78226"
                           zFract="0.34272977"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4059"
                           xFract="0.41331847"
                           y3="2.20724"
                           yFract="0.49212507"
                           z3="9.94862"
                           zFract="0.45555926"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.06679"
                           xFract="-0.02237675"
                           y3="2.05847"
                           yFract="0.45895539"
                           z3="8.28339"
                           zFract="0.38404234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.11451"
                           xFract="0.77168315"
                           y3="3.69549"
                           yFract="0.82394451"
                           z3="11.14799"
                           zFract="0.50180779"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4053"
                           xFract="0.61396465"
                           y3="3.88104"
                           yFract="0.86531464"
                           z3="11.26687"
                           zFract="0.50914948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.21585"
                           xFract="0.16439358"
                           y3="0.63627"
                           yFract="0.14186243"
                           z3="5.40985"
                           zFract="0.25050122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.55979"
                           xFract="0.17406746"
                           y3="2.8886"
                           yFract="0.64404074"
                           z3="5.49293"
                           zFract="0.24677881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75997"
                           xFract="0.65550736"
                           y3="0.64292"
                           yFract="0.14334511"
                           z3="5.59062"
                           zFract="0.25167226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0948"
                           xFract="0.66511926"
                           y3="2.87995"
                           yFract="0.64211214"
                           z3="5.59987"
                           zFract="0.24452064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.44715"
                           xFract="0.33040581"
                           y3="1.28486"
                           yFract="0.28647171"
                           z3="7.64131"
                           zFract="0.3510775"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.78011"
                           xFract="0.33688851"
                           y3="3.54681"
                           yFract="0.7907949"
                           z3="7.70505"
                           zFract="0.34645884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99369"
                           xFract="0.8236356"
                           y3="1.27667"
                           yFract="0.28464567"
                           z3="7.6807"
                           zFract="0.34560033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32204"
                           xFract="0.8255087"
                           y3="3.5721"
                           yFract="0.79643354"
                           z3="7.78661"
                           zFract="0.34292735"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39382"
                           xFract="0.41065542"
                           y3="2.21019"
                           yFract="0.4927828"
                           z3="9.9703"
                           zFract="0.45661139"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.02829"
                           xFract="-0.03309403"
                           y3="2.08795"
                           yFract="0.46552824"
                           z3="8.30516"
                           zFract="0.38513064"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97851"
                           xFract="0.75265054"
                           y3="3.63012"
                           yFract="0.80936965"
                           z3="11.33643"
                           zFract="0.51119427"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28936"
                           xFract="0.59774624"
                           y3="3.82525"
                           yFract="0.85287573"
                           z3="11.50563"
                           zFract="0.52083464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.20542"
                           xFract="0.16261705"
                           y3="0.63411"
                           yFract="0.14138083"
                           z3="5.40802"
                           zFract="0.25044864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.54121"
                           xFract="0.17090299"
                           y3="2.88475"
                           yFract="0.64318235"
                           z3="5.49791"
                           zFract="0.24707366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.76751"
                           xFract="0.65782357"
                           y3="0.63519"
                           yFract="0.14162163"
                           z3="5.58301"
                           zFract="0.2513046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08764"
                           xFract="0.66459242"
                           y3="2.87223"
                           yFract="0.64039089"
                           z3="5.62062"
                           zFract="0.24553254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.45239"
                           xFract="0.33034266"
                           y3="1.29455"
                           yFract="0.28863219"
                           z3="7.62919"
                           zFract="0.35047474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.76963"
                           xFract="0.33307099"
                           y3="3.56294"
                           yFract="0.79439123"
                           z3="7.70373"
                           zFract="0.3463999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99781"
                           xFract="0.82336259"
                           y3="1.2863"
                           yFract="0.28679277"
                           z3="7.71146"
                           zFract="0.34702268"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32679"
                           xFract="0.82757651"
                           y3="3.56175"
                           yFract="0.79412591"
                           z3="7.78452"
                           zFract="0.34283239"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39961"
                           xFract="0.4119314"
                           y3="2.20878"
                           yFract="0.49246843"
                           z3="9.9599"
                           zFract="0.45610668"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.04675"
                           xFract="-0.02795587"
                           y3="2.07382"
                           yFract="0.46237782"
                           z3="8.29472"
                           zFract="0.38460873"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.04372"
                           xFract="0.76177572"
                           y3="3.66147"
                           yFract="0.81635943"
                           z3="11.24608"
                           zFract="0.50669378"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34495"
                           xFract="0.60552249"
                           y3="3.8520"
                           yFract="0.8588399"
                           z3="11.39115"
                           zFract="0.51523187"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <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 a11" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.20758"
                           xFract="0.16298467"
                           y3="0.63456"
                           yFract="0.14148116"
                           z3="5.40524"
                           zFract="0.25031058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.53939"
                           xFract="0.17052781"
                           y3="2.88496"
                           yFract="0.64322917"
                           z3="5.49705"
                           zFract="0.24703801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.76879"
                           xFract="0.65769009"
                           y3="0.63862"
                           yFract="0.14238638"
                           z3="5.5732"
                           zFract="0.25083264"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08544"
                           xFract="0.66382836"
                           y3="2.87528"
                           yFract="0.64107092"
                           z3="5.62234"
                           zFract="0.2456149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.44239"
                           xFract="0.32841381"
                           y3="1.29451"
                           yFract="0.28862327"
                           z3="7.63255"
                           zFract="0.35066209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.76556"
                           xFract="0.33251182"
                           y3="3.56089"
                           yFract="0.79393416"
                           z3="7.7039"
                           zFract="0.34642308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.99937"
                           xFract="0.82340763"
                           y3="1.28861"
                           yFract="0.28730781"
                           z3="7.71377"
                           zFract="0.34712323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32443"
                           xFract="0.82729795"
                           y3="3.56015"
                           yFract="0.79376917"
                           z3="7.78924"
                           zFract="0.34306441"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40244"
                           xFract="0.41241632"
                           y3="2.20934"
                           yFract="0.49259329"
                           z3="9.96415"
                           zFract="0.45629797"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.04006"
                           xFract="-0.02893604"
                           y3="2.0710"
                           yFract="0.46174907"
                           z3="8.28944"
                           zFract="0.3843838"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02587"
                           xFract="0.7589212"
                           y3="3.6561"
                           yFract="0.81516214"
                           z3="11.2712"
                           zFract="0.50793865"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34187"
                           xFract="0.60576888"
                           y3="3.84442"
                           yFract="0.85714986"
                           z3="11.41803"
                           zFract="0.5165208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.20967"
                           xFract="0.16333986"
                           y3="0.6350"
                           yFract="0.14157927"
                           z3="5.40255"
                           zFract="0.25017698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.53762"
                           xFract="0.17016341"
                           y3="2.88516"
                           yFract="0.64327376"
                           z3="5.49622"
                           zFract="0.24700365"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77002"
                           xFract="0.65755915"
                           y3="0.64194"
                           yFract="0.14312661"
                           z3="5.5637"
                           zFract="0.25037563"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08331"
                           xFract="0.66308893"
                           y3="2.87823"
                           yFract="0.64172865"
                           z3="5.62401"
                           zFract="0.24569485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.43271"
                           xFract="0.32654683"
                           y3="1.29447"
                           yFract="0.28861435"
                           z3="7.6358"
                           zFract="0.35084332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.76162"
                           xFract="0.33197001"
                           y3="3.55891"
                           yFract="0.7934927"
                           z3="7.70406"
                           zFract="0.3464453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00088"
                           xFract="0.823453"
                           y3="1.29083"
                           yFract="0.28780278"
                           z3="7.71602"
                           zFract="0.34722125"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32214"
                           xFract="0.82702626"
                           y3="3.55861"
                           yFract="0.79342582"
                           z3="7.79381"
                           zFract="0.34328907"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40517"
                           xFract="0.41288414"
                           y3="2.20988"
                           yFract="0.49271368"
                           z3="9.96826"
                           zFract="0.45648297"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.03359"
                           xFract="-0.02988479"
                           y3="2.06828"
                           yFract="0.46114262"
                           z3="8.28434"
                           zFract="0.38416655"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0086"
                           xFract="0.75615771"
                           y3="3.65092"
                           yFract="0.81400721"
                           z3="11.29551"
                           zFract="0.50914334"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.33888"
                           xFract="0.60600603"
                           y3="3.83708"
                           yFract="0.85551334"
                           z3="11.44404"
                           zFract="0.51776805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.21029"
                           xFract="0.16343751"
                           y3="0.6352"
                           yFract="0.14162386"
                           z3="5.40127"
                           zFract="0.25011451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.5361"
                           xFract="0.16986066"
                           y3="2.88524"
                           yFract="0.6432916"
                           z3="5.49606"
                           zFract="0.24700036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77082"
                           xFract="0.65756388"
                           y3="0.64329"
                           yFract="0.1434276"
                           z3="5.55934"
                           zFract="0.25016549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.08212"
                           xFract="0.66272005"
                           y3="2.87948"
                           yFract="0.64200735"
                           z3="5.62544"
                           zFract="0.24576362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.42848"
                           xFract="0.32572682"
                           y3="1.29449"
                           yFract="0.28861881"
                           z3="7.63693"
                           zFract="0.35090877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.75921"
                           xFract="0.33156739"
                           y3="3.55834"
                           yFract="0.79336562"
                           z3="7.70411"
                           zFract="0.34645557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00106"
                           xFract="0.82337451"
                           y3="1.29185"
                           yFract="0.2880302"
                           z3="7.71758"
                           zFract="0.34729259"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.32108"
                           xFract="0.82686909"
                           y3="3.55818"
                           yFract="0.79332994"
                           z3="7.79572"
                           zFract="0.3433829"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40659"
                           xFract="0.41314312"
                           y3="2.21002"
                           yFract="0.4927449"
                           z3="9.96994"
                           zFract="0.45655785"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.03085"
                           xFract="-0.0302246"
                           y3="2.06657"
                           yFract="0.46076136"
                           z3="8.28183"
                           zFract="0.38405896"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00591"
                           xFract="0.75599084"
                           y3="3.64774"
                           yFract="0.81329819"
                           z3="11.30496"
                           zFract="0.50960198"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.33414"
                           xFract="0.60529289"
                           y3="3.83525"
                           yFract="0.85510533"
                           z3="11.45581"
                           zFract="0.51833973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.21215"
                           xFract="0.16372824"
                           y3="0.63582"
                           yFract="0.14176209"
                           z3="5.39745"
                           zFract="0.24992799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.53154"
                           xFract="0.1689502"
                           y3="2.8855"
                           yFract="0.64334956"
                           z3="5.49558"
                           zFract="0.24699045"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7732"
                           xFract="0.65757643"
                           y3="0.64732"
                           yFract="0.14432613"
                           z3="5.54627"
                           zFract="0.24953565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07855"
                           xFract="0.66161227"
                           y3="2.88324"
                           yFract="0.64284568"
                           z3="5.62971"
                           zFract="0.24596898"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.41578"
                           xFract="0.32326377"
                           y3="1.29456"
                           yFract="0.28863442"
                           z3="7.64033"
                           zFract="0.35110561"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.75197"
                           xFract="0.3303576"
                           y3="3.55663"
                           yFract="0.79298436"
                           z3="7.70424"
                           zFract="0.34648544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.0016"
                           xFract="0.82314128"
                           y3="1.29489"
                           yFract="0.28870799"
                           z3="7.72226"
                           zFract="0.34750661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.3179"
                           xFract="0.82640091"
                           y3="3.55686"
                           yFract="0.79303564"
                           z3="7.80145"
                           zFract="0.34366445"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41086"
                           xFract="0.41392421"
                           y3="2.21042"
                           yFract="0.49283408"
                           z3="9.9750"
                           zFract="0.45678344"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.02264"
                           xFract="-0.03124319"
                           y3="2.06145"
                           yFract="0.45961981"
                           z3="8.2743"
                           zFract="0.38373617"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99785"
                           xFract="0.75549103"
                           y3="3.63821"
                           yFract="0.81117339"
                           z3="11.33331"
                           zFract="0.51097784"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.31991"
                           xFract="0.60315155"
                           y3="3.82976"
                           yFract="0.85388128"
                           z3="11.49111"
                           zFract="0.52005434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.21586"
                           xFract="0.16430888"
                           y3="0.63705"
                           yFract="0.14203633"
                           z3="5.3898"
                           zFract="0.24955454"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.52244"
                           xFract="0.16713538"
                           y3="2.8860"
                           yFract="0.64346104"
                           z3="5.49462"
                           zFract="0.24697061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77797"
                           xFract="0.65760122"
                           y3="0.6554"
                           yFract="0.14612764"
                           z3="5.52013"
                           zFract="0.2482759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0714"
                           xFract="0.65939366"
                           y3="2.89077"
                           yFract="0.64452456"
                           z3="5.63825"
                           zFract="0.24637969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3904"
                           xFract="0.31834153"
                           y3="1.2947"
                           yFract="0.28866563"
                           z3="7.64714"
                           zFract="0.3514997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.73751"
                           xFract="0.3279419"
                           y3="3.55321"
                           yFract="0.79222184"
                           z3="7.70451"
                           zFract="0.34654561"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00269"
                           xFract="0.82267675"
                           y3="1.30097"
                           yFract="0.29006359"
                           z3="7.73163"
                           zFract="0.3479351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31153"
                           xFract="0.82546038"
                           y3="3.55424"
                           yFract="0.79245148"
                           z3="7.8129"
                           zFract="0.34422707"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41939"
                           xFract="0.41548445"
                           y3="2.21122"
                           yFract="0.49301245"
                           z3="9.9851"
                           zFract="0.4572337"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.00623"
                           xFract="-0.03327622"
                           y3="2.05119"
                           yFract="0.45733225"
                           z3="8.25924"
                           zFract="0.38309058"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98173"
                           xFract="0.7544903"
                           y3="3.61916"
                           yFract="0.80692601"
                           z3="11.39003"
                           zFract="0.5137305"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29146"
                           xFract="0.59886969"
                           y3="3.81879"
                           yFract="0.85143541"
                           z3="11.56172"
                           zFract="0.52348399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.21472"
                           xFract="0.16413069"
                           y3="0.63667"
                           yFract="0.14195161"
                           z3="5.39216"
                           zFract="0.24966974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.52525"
                           xFract="0.16769529"
                           y3="2.88585"
                           yFract="0.6434276"
                           z3="5.49492"
                           zFract="0.2469769"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7765"
                           xFract="0.65759468"
                           y3="0.6529"
                           yFract="0.14557024"
                           z3="5.52821"
                           zFract="0.24866529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07361"
                           xFract="0.6600797"
                           y3="2.88844"
                           yFract="0.64400507"
                           z3="5.63561"
                           zFract="0.24625273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39824"
                           xFract="0.31986167"
                           y3="1.29466"
                           yFract="0.28865671"
                           z3="7.64504"
                           zFract="0.35137813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.74198"
                           xFract="0.32868946"
                           y3="3.55426"
                           yFract="0.79245594"
                           z3="7.70443"
                           zFract="0.34652718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="5.00235"
                           xFract="0.82281982"
                           y3="1.29909"
                           yFract="0.28964442"
                           z3="7.72873"
                           zFract="0.34780249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31349"
                           xFract="0.82574935"
                           y3="3.55505"
                           yFract="0.79263208"
                           z3="7.80936"
                           zFract="0.34405315"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41675"
                           xFract="0.41500183"
                           y3="2.21097"
                           yFract="0.49295671"
                           z3="9.98198"
                           zFract="0.45709463"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.0113"
                           xFract="-0.03264811"
                           y3="2.05436"
                           yFract="0.45803903"
                           z3="8.26389"
                           zFract="0.3832899"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98671"
                           xFract="0.75480003"
                           y3="3.62504"
                           yFract="0.80823701"
                           z3="11.3725"
                           zFract="0.51287978"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.30025"
                           xFract="0.60019255"
                           y3="3.82218"
                           yFract="0.85219125"
                           z3="11.5399"
                           zFract="0.52242416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.21377"
                           xFract="0.16391482"
                           y3="0.63696"
                           yFract="0.14201627"
                           z3="5.39193"
                           zFract="0.24966115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.52257"
                           xFract="0.16714385"
                           y3="2.88615"
                           yFract="0.64349449"
                           z3="5.49556"
                           zFract="0.24701431"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77715"
                           xFract="0.65770036"
                           y3="0.65308"
                           yFract="0.14561037"
                           z3="5.52792"
                           zFract="0.24864944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.07257"
                           xFract="0.65981977"
                           y3="2.88897"
                           yFract="0.64412323"
                           z3="5.63769"
                           zFract="0.24635291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39823"
                           xFract="0.31995859"
                           y3="1.29377"
                           yFract="0.28845828"
                           z3="7.64437"
                           zFract="0.35134805"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.73876"
                           xFract="0.32802807"
                           y3="3.55461"
                           yFract="0.79253398"
                           z3="7.70441"
                           zFract="0.34653495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.9981"
                           xFract="0.82212034"
                           y3="1.29799"
                           yFract="0.28939917"
                           z3="7.72886"
                           zFract="0.34782272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.31227"
                           xFract="0.82522472"
                           y3="3.55765"
                           yFract="0.79321178"
                           z3="7.80915"
                           zFract="0.34404243"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41763"
                           xFract="0.41523082"
                           y3="2.21044"
                           yFract="0.49283854"
                           z3="9.98227"
                           zFract="0.45710665"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.01035"
                           xFract="-0.03266629"
                           y3="2.05287"
                           yFract="0.45770682"
                           z3="8.26364"
                           zFract="0.38328334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98579"
                           xFract="0.75482874"
                           y3="3.62318"
                           yFract="0.80782231"
                           z3="11.37982"
                           zFract="0.51323067"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29835"
                           xFract="0.59993296"
                           y3="3.82121"
                           yFract="0.85197498"
                           z3="11.54838"
                           zFract="0.52283109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.21092"
                           xFract="0.16326832"
                           y3="0.63782"
                           yFract="0.14220801"
                           z3="5.39124"
                           zFract="0.2496354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.51454"
                           xFract="0.16549146"
                           y3="2.88705"
                           yFract="0.64369515"
                           z3="5.49748"
                           zFract="0.2471265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77909"
                           xFract="0.65801655"
                           y3="0.65361"
                           yFract="0.14572854"
                           z3="5.52706"
                           zFract="0.2486024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.06945"
                           xFract="0.65904111"
                           y3="2.89055"
                           yFract="0.64447551"
                           z3="5.64392"
                           zFract="0.24665302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39821"
                           xFract="0.32024903"
                           y3="1.29112"
                           yFract="0.28786744"
                           z3="7.64237"
                           zFract="0.35125824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.72909"
                           xFract="0.3260453"
                           y3="3.55563"
                           yFract="0.7927614"
                           z3="7.70437"
                           zFract="0.34655926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.98535"
                           xFract="0.82001968"
                           y3="1.29471"
                           yFract="0.28866786"
                           z3="7.72923"
                           zFract="0.34788243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.30858"
                           xFract="0.82364728"
                           y3="3.56543"
                           yFract="0.7949464"
                           z3="7.80849"
                           zFract="0.34400896"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42025"
                           xFract="0.41591615"
                           y3="2.20883"
                           yFract="0.49247958"
                           z3="9.98317"
                           zFract="0.45714421"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.00751"
                           xFract="-0.03271779"
                           y3="2.04839"
                           yFract="0.45670796"
                           z3="8.2629"
                           zFract="0.38326413"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98302"
                           xFract="0.75491295"
                           y3="3.6176"
                           yFract="0.8065782"
                           z3="11.40176"
                           zFract="0.51428245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29264"
                           xFract="0.59915224"
                           y3="3.8183"
                           yFract="0.85132616"
                           z3="11.5738"
                           zFract="0.52405097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.20522"
                           xFract="0.16197421"
                           y3="0.63955"
                           yFract="0.14259373"
                           z3="5.38985"
                           zFract="0.24958342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.49849"
                           xFract="0.16218862"
                           y3="2.88885"
                           yFract="0.64409648"
                           z3="5.50133"
                           zFract="0.24735134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78299"
                           xFract="0.6586517"
                           y3="0.65468"
                           yFract="0.14596711"
                           z3="5.52532"
                           zFract="0.24850732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.0632"
                           xFract="0.65748295"
                           y3="2.8937"
                           yFract="0.64517783"
                           z3="5.65639"
                           zFract="0.24725375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39815"
                           xFract="0.32082717"
                           y3="1.28581"
                           yFract="0.28668352"
                           z3="7.63838"
                           zFract="0.35107915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.70977"
                           xFract="0.3220825"
                           y3="3.55768"
                           yFract="0.79321846"
                           z3="7.70429"
                           zFract="0.34660781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.95985"
                           xFract="0.81581946"
                           y3="1.28814"
                           yFract="0.28720302"
                           z3="7.72998"
                           zFract="0.34800235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.30122"
                           xFract="0.82049513"
                           y3="3.5810"
                           yFract="0.79841788"
                           z3="7.80719"
                           zFract="0.3439429"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4255"
                           xFract="0.41728875"
                           y3="2.20561"
                           yFract="0.49176165"
                           z3="9.98496"
                           zFract="0.45721884"/>
                     <atom elementType="H"
                           id="a18"
                           x3="1.00182"
                           xFract="-0.03282382"
                           y3="2.03944"
                           yFract="0.45471247"
                           z3="8.26141"
                           zFract="0.38322524"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97749"
                           xFract="0.75508329"
                           y3="3.60644"
                           yFract="0.80408997"
                           z3="11.44564"
                           zFract="0.51638597"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28122"
                           xFract="0.5975908"
                           y3="3.81248"
                           yFract="0.85002854"
                           z3="11.62465"
                           zFract="0.5264912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.19383"
                           xFract="0.15938791"
                           y3="0.64301"
                           yFract="0.14336517"
                           z3="5.38708"
                           zFract="0.24947991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.46637"
                           xFract="0.15557907"
                           y3="2.89245"
                           yFract="0.64489913"
                           z3="5.50903"
                           zFract="0.24780106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.79077"
                           xFract="0.65991924"
                           y3="0.65681"
                           yFract="0.14644201"
                           z3="5.52186"
                           zFract="0.24831818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05071"
                           xFract="0.65436747"
                           y3="2.90001"
                           yFract="0.64658471"
                           z3="5.68132"
                           zFract="0.24845469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39805"
                           xFract="0.32198732"
                           y3="1.27519"
                           yFract="0.28431569"
                           z3="7.63039"
                           zFract="0.35072045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67113"
                           xFract="0.3141558"
                           y3="3.56179"
                           yFract="0.79413483"
                           z3="7.70412"
                           zFract="0.34670443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.90884"
                           xFract="0.807416"
                           y3="1.27501"
                           yFract="0.28427556"
                           z3="7.73148"
                           zFract="0.34824219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.28648"
                           xFract="0.81418588"
                           y3="3.61215"
                           yFract="0.80536307"
                           z3="7.80459"
                           zFract="0.34381082"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4360"
                           xFract="0.42003284"
                           y3="2.19918"
                           yFract="0.49032802"
                           z3="9.98853"
                           zFract="0.45736761"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99045"
                           xFract="-0.03303285"
                           y3="2.02153"
                           yFract="0.45071927"
                           z3="8.25843"
                           zFract="0.38314746"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96643"
                           xFract="0.75542509"
                           y3="3.58411"
                           yFract="0.79911128"
                           z3="11.5334"
                           zFract="0.52059302"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.25838"
                           xFract="0.59446904"
                           y3="3.80083"
                           yFract="0.84743106"
                           z3="11.72634"
                           zFract="0.5313712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.20111"
                           xFract="0.1610408"
                           y3="0.6408"
                           yFract="0.14287243"
                           z3="5.38885"
                           zFract="0.24954605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.48689"
                           xFract="0.15980162"
                           y3="2.89015"
                           yFract="0.64438633"
                           z3="5.50411"
                           zFract="0.24751371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.7858"
                           xFract="0.65910944"
                           y3="0.65545"
                           yFract="0.14613879"
                           z3="5.52407"
                           zFract="0.24843899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05869"
                           xFract="0.65635782"
                           y3="2.89598"
                           yFract="0.64568618"
                           z3="5.66539"
                           zFract="0.2476873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39812"
                           xFract="0.32124674"
                           y3="1.28198"
                           yFract="0.28582959"
                           z3="7.63549"
                           zFract="0.35094937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.69582"
                           xFract="0.31922008"
                           y3="3.55917"
                           yFract="0.79355067"
                           z3="7.70423"
                           zFract="0.34664275"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.94143"
                           xFract="0.81278478"
                           y3="1.2834"
                           yFract="0.28614619"
                           z3="7.73052"
                           zFract="0.34808888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2959"
                           xFract="0.81821717"
                           y3="3.59225"
                           yFract="0.80092617"
                           z3="7.80625"
                           zFract="0.34389514"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42929"
                           xFract="0.41827913"
                           y3="2.20329"
                           yFract="0.49124438"
                           z3="9.98625"
                           zFract="0.4572726"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99772"
                           xFract="-0.0328979"
                           y3="2.03297"
                           yFract="0.45326992"
                           z3="8.26033"
                           zFract="0.38319696"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9735"
                           xFract="0.75520707"
                           y3="3.59838"
                           yFract="0.80229292"
                           z3="11.47732"
                           zFract="0.51790464"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27297"
                           xFract="0.59646341"
                           y3="3.80827"
                           yFract="0.84908988"
                           z3="11.66136"
                           zFract="0.5282529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.19932"
                           xFract="0.16065476"
                           y3="0.64116"
                           yFract="0.1429527"
                           z3="5.38906"
                           zFract="0.24956051"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4834"
                           xFract="0.15911136"
                           y3="2.89029"
                           yFract="0.64441754"
                           z3="5.5048"
                           zFract="0.24755608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78583"
                           xFract="0.6590797"
                           y3="0.65577"
                           yFract="0.14621013"
                           z3="5.52441"
                           zFract="0.2484544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05687"
                           xFract="0.65594488"
                           y3="2.89653"
                           yFract="0.64580881"
                           z3="5.66777"
                           zFract="0.24780385"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39739"
                           xFract="0.3211778"
                           y3="1.28133"
                           yFract="0.28568466"
                           z3="7.63416"
                           zFract="0.35088986"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.69118"
                           xFract="0.31823307"
                           y3="3.55998"
                           yFract="0.79373127"
                           z3="7.70443"
                           zFract="0.34666422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.93611"
                           xFract="0.81183845"
                           y3="1.28266"
                           yFract="0.2859812"
                           z3="7.73111"
                           zFract="0.34813328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.29318"
                           xFract="0.81747142"
                           y3="3.59423"
                           yFract="0.80136763"
                           z3="7.80621"
                           zFract="0.3438978"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43022"
                           xFract="0.4185811"
                           y3="2.20219"
                           yFract="0.49099913"
                           z3="9.9862"
                           zFract="0.4572694"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99673"
                           xFract="-0.03287384"
                           y3="2.03103"
                           yFract="0.45283738"
                           z3="8.2594"
                           zFract="0.38315921"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96853"
                           xFract="0.75438394"
                           y3="3.59714"
                           yFract="0.80201645"
                           z3="11.48916"
                           zFract="0.5184793"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27499"
                           xFract="0.59712382"
                           y3="3.80584"
                           yFract="0.84854809"
                           z3="11.6725"
                           zFract="0.52877637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.1946"
                           xFract="0.15963673"
                           y3="0.64211"
                           yFract="0.14316451"
                           z3="5.3896"
                           zFract="0.24959801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.47419"
                           xFract="0.15729081"
                           y3="2.89065"
                           yFract="0.64449781"
                           z3="5.50661"
                           zFract="0.2476674"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78591"
                           xFract="0.65900409"
                           y3="0.65659"
                           yFract="0.14639296"
                           z3="5.52531"
                           zFract="0.24849524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05206"
                           xFract="0.65485614"
                           y3="2.89796"
                           yFract="0.64612764"
                           z3="5.67403"
                           zFract="0.2481105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39547"
                           xFract="0.32099431"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="7.63065"
                           zFract="0.35073272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67896"
                           xFract="0.31563292"
                           y3="3.56212"
                           yFract="0.7942084"
                           z3="7.70495"
                           zFract="0.34672042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92206"
                           xFract="0.80933986"
                           y3="1.2807"
                           yFract="0.2855442"
                           z3="7.73265"
                           zFract="0.34824971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2860"
                           xFract="0.81550468"
                           y3="3.59944"
                           yFract="0.80252925"
                           z3="7.80611"
                           zFract="0.3439051"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43266"
                           xFract="0.41937268"
                           y3="2.19931"
                           yFract="0.490357"
                           z3="9.98609"
                           zFract="0.45726198"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99413"
                           xFract="-0.03280785"
                           y3="2.02591"
                           yFract="0.45169583"
                           z3="8.25694"
                           zFract="0.38305927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95543"
                           xFract="0.7522134"
                           y3="3.59388"
                           yFract="0.8012896"
                           z3="11.52034"
                           zFract="0.51999267"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28032"
                           xFract="0.59886617"
                           y3="3.79943"
                           yFract="0.84711892"
                           z3="11.70185"
                           zFract="0.53015554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.19301"
                           xFract="0.15932379"
                           y3="0.64216"
                           yFract="0.14317566"
                           z3="5.39047"
                           zFract="0.24964353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.47302"
                           xFract="0.15711015"
                           y3="2.89024"
                           yFract="0.64440639"
                           z3="5.50646"
                           zFract="0.24766439"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.78431"
                           xFract="0.65865367"
                           y3="0.65696"
                           yFract="0.14647546"
                           z3="5.52622"
                           zFract="0.24854214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.05037"
                           xFract="0.65452386"
                           y3="2.89801"
                           yFract="0.64613879"
                           z3="5.67411"
                           zFract="0.24811906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.39322"
                           xFract="0.32047047"
                           y3="1.28044"
                           yFract="0.28548623"
                           z3="7.62943"
                           zFract="0.35068036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.67631"
                           xFract="0.31501731"
                           y3="3.56305"
                           yFract="0.79441576"
                           z3="7.7054"
                           zFract="0.34674773"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.92091"
                           xFract="0.80897093"
                           y3="1.28202"
                           yFract="0.28583851"
                           z3="7.73389"
                           zFract="0.34830929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.28273"
                           xFract="0.81512571"
                           y3="3.59716"
                           yFract="0.8020209"
                           z3="7.8068"
                           zFract="0.34395088"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4327"
                           xFract="0.4195048"
                           y3="2.19819"
                           yFract="0.49010729"
                           z3="9.9855"
                           zFract="0.45723592"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99396"
                           xFract="-0.03275076"
                           y3="2.0251"
                           yFract="0.45151523"
                           z3="8.25523"
                           zFract="0.38298049"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95507"
                           xFract="0.75226708"
                           y3="3.59277"
                           yFract="0.80104211"
                           z3="11.52742"
                           zFract="0.52032938"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28037"
                           xFract="0.59894247"
                           y3="3.79883"
                           yFract="0.84698514"
                           z3="11.70936"
                           zFract="0.53051049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.18822"
                           xFract="0.15838219"
                           y3="0.6423"
                           yFract="0.14320687"
                           z3="5.39307"
                           zFract="0.24977971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4695"
                           xFract="0.15656624"
                           y3="2.88901"
                           yFract="0.64413215"
                           z3="5.50601"
                           zFract="0.24765538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.77949"
                           xFract="0.65759966"
                           y3="0.65806"
                           yFract="0.14672071"
                           z3="5.52895"
                           zFract="0.24868293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.04529"
                           xFract="0.65352398"
                           y3="2.89817"
                           yFract="0.64617446"
                           z3="5.67437"
                           zFract="0.24814571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.38648"
                           xFract="0.31890088"
                           y3="1.28284"
                           yFract="0.28602133"
                           z3="7.62578"
                           zFract="0.3505237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.66837"
                           xFract="0.31317019"
                           y3="3.56586"
                           yFract="0.79504227"
                           z3="7.70675"
                           zFract="0.3468296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91744"
                           xFract="0.80786027"
                           y3="1.28598"
                           yFract="0.28672143"
                           z3="7.7376"
                           zFract="0.34848761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.27292"
                           xFract="0.81398549"
                           y3="3.59035"
                           yFract="0.80050255"
                           z3="7.80886"
                           zFract="0.34408768"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43282"
                           xFract="0.41990228"
                           y3="2.19482"
                           yFract="0.48935591"
                           z3="9.98374"
                           zFract="0.45715822"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99344"
                           xFract="-0.03258141"
                           y3="2.02267"
                           yFract="0.45097344"
                           z3="8.25011"
                           zFract="0.38274464"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9540"
                           xFract="0.75243005"
                           y3="3.58944"
                           yFract="0.80029966"
                           z3="11.54865"
                           zFract="0.52133902"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28051"
                           xFract="0.59916612"
                           y3="3.79706"
                           yFract="0.8465905"
                           z3="11.73189"
                           zFract="0.53157532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.17866"
                           xFract="0.15650176"
                           y3="0.64259"
                           yFract="0.14327153"
                           z3="5.39827"
                           zFract="0.25005199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.46246"
                           xFract="0.15547953"
                           y3="2.88654"
                           yFract="0.64358144"
                           z3="5.5051"
                           zFract="0.24763691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.76986"
                           xFract="0.65549467"
                           y3="0.66025"
                           yFract="0.14720899"
                           z3="5.53442"
                           zFract="0.24896497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.03513"
                           xFract="0.65152644"
                           y3="2.89847"
                           yFract="0.64624135"
                           z3="5.67489"
                           zFract="0.24819905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3730"
                           xFract="0.31576059"
                           y3="1.28765"
                           yFract="0.28709377"
                           z3="7.61848"
                           zFract="0.35021037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.6525"
                           xFract="0.309479"
                           y3="3.57147"
                           yFract="0.79629308"
                           z3="7.70945"
                           zFract="0.34699333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.91051"
                           xFract="0.80563978"
                           y3="1.29391"
                           yFract="0.28848949"
                           z3="7.74503"
                           zFract="0.34884468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.2533"
                           xFract="0.81170615"
                           y3="3.57672"
                           yFract="0.79746361"
                           z3="7.81297"
                           zFract="0.34436085"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43305"
                           xFract="0.4206942"
                           y3="2.18809"
                           yFract="0.4878554"
                           z3="9.98021"
                           zFract="0.45700236"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.99239"
                           xFract="-0.03224353"
                           y3="2.0178"
                           yFract="0.44988763"
                           z3="8.23986"
                           zFract="0.38227252"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95185"
                           xFract="0.75275407"
                           y3="3.58278"
                           yFract="0.79881475"
                           z3="11.59112"
                           zFract="0.52335879"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28079"
                           xFract="0.59961452"
                           y3="3.79351"
                           yFract="0.845799"
                           z3="11.77696"
                           zFract="0.53370548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.15953"
                           xFract="0.15274118"
                           y3="0.64315"
                           yFract="0.14339639"
                           z3="5.40867"
                           zFract="0.25059661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44838"
                           xFract="0.15330499"
                           y3="2.88161"
                           yFract="0.64248225"
                           z3="5.50328"
                           zFract="0.24759996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.75061"
                           xFract="0.65128664"
                           y3="0.66463"
                           yFract="0.14818556"
                           z3="5.54535"
                           zFract="0.24952855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.01483"
                           xFract="0.64753411"
                           y3="2.89908"
                           yFract="0.64637735"
                           z3="5.67592"
                           zFract="0.24830517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34604"
                           xFract="0.30948002"
                           y3="1.29727"
                           yFract="0.28923864"
                           z3="7.60388"
                           zFract="0.34958372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.62076"
                           xFract="0.30209661"
                           y3="3.58269"
                           yFract="0.79879468"
                           z3="7.71486"
                           zFract="0.34732126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89664"
                           xFract="0.80119797"
                           y3="1.30976"
                           yFract="0.2920234"
                           z3="7.7599"
                           zFract="0.34955935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.21405"
                           xFract="0.80714554"
                           y3="3.54946"
                           yFract="0.79138574"
                           z3="7.8212"
                           zFract="0.34490767"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43353"
                           xFract="0.42228411"
                           y3="2.17461"
                           yFract="0.4848499"
                           z3="9.97316"
                           zFract="0.45669108"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.9903"
                           xFract="-0.03156584"
                           y3="2.00806"
                           yFract="0.447716"
                           z3="8.21935"
                           zFract="0.38132778"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.94755"
                           xFract="0.75340099"
                           y3="3.56947"
                           yFract="0.79584716"
                           z3="11.67606"
                           zFract="0.52739831"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28135"
                           xFract="0.60051022"
                           y3="3.78642"
                           yFract="0.84421821"
                           z3="11.86708"
                           zFract="0.53796482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.15226"
                           xFract="0.15140454"
                           y3="0.64253"
                           yFract="0.14325815"
                           z3="5.40991"
                           zFract="0.25067708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44459"
                           xFract="0.15251341"
                           y3="2.88214"
                           yFract="0.64260042"
                           z3="5.50182"
                           zFract="0.24754117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.74369"
                           xFract="0.65014427"
                           y3="0.66287"
                           yFract="0.14779315"
                           z3="5.54931"
                           zFract="0.24973817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00827"
                           xFract="0.64627476"
                           y3="2.8990"
                           yFract="0.64635952"
                           z3="5.67277"
                           zFract="0.24817571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34374"
                           xFract="0.30910311"
                           y3="1.29666"
                           yFract="0.28910263"
                           z3="7.5984"
                           zFract="0.34933299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.61141"
                           xFract="0.29994692"
                           y3="3.58577"
                           yFract="0.7994814"
                           z3="7.71633"
                           zFract="0.3474124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88725"
                           xFract="0.79938372"
                           y3="1.30975"
                           yFract="0.29202117"
                           z3="7.76138"
                           zFract="0.34965624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.20294"
                           xFract="0.80510761"
                           y3="3.54847"
                           yFract="0.79116501"
                           z3="7.8210"
                           zFract="0.34493195"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4325"
                           xFract="0.42258699"
                           y3="2.17009"
                           yFract="0.48384213"
                           z3="9.97221"
                           zFract="0.45665681"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.98888"
                           xFract="-0.03169932"
                           y3="2.00679"
                           yFract="0.44743284"
                           z3="8.2193"
                           zFract="0.38133164"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95399"
                           xFract="0.75528464"
                           y3="3.56372"
                           yFract="0.79456514"
                           z3="11.70011"
                           zFract="0.52852328"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27613"
                           xFract="0.59945106"
                           y3="3.78687"
                           yFract="0.84431855"
                           z3="11.89612"
                           zFract="0.53934836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.14529"
                           xFract="0.15012256"
                           y3="0.64194"
                           yFract="0.14312661"
                           z3="5.4111"
                           zFract="0.25075429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.44096"
                           xFract="0.15175499"
                           y3="2.88265"
                           yFract="0.64271413"
                           z3="5.50042"
                           zFract="0.24748479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73706"
                           xFract="0.64904908"
                           y3="0.66119"
                           yFract="0.14741858"
                           z3="5.5531"
                           zFract="0.2499388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="5.00197"
                           xFract="0.64506456"
                           y3="2.89893"
                           yFract="0.64634391"
                           z3="5.66975"
                           zFract="0.24805161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34154"
                           xFract="0.30874221"
                           y3="1.29608"
                           yFract="0.28897332"
                           z3="7.59314"
                           zFract="0.3490923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60244"
                           xFract="0.29788512"
                           y3="3.58872"
                           yFract="0.80013913"
                           z3="7.71774"
                           zFract="0.34749984"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87824"
                           xFract="0.79764405"
                           y3="1.30973"
                           yFract="0.29201671"
                           z3="7.76281"
                           zFract="0.3497497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.19228"
                           xFract="0.80315223"
                           y3="3.54752"
                           yFract="0.7909532"
                           z3="7.82081"
                           zFract="0.34495534"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.43151"
                           xFract="0.42287871"
                           y3="2.16574"
                           yFract="0.48287225"
                           z3="9.97129"
                           zFract="0.45662355"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.98751"
                           xFract="-0.03182869"
                           y3="2.00557"
                           yFract="0.44716083"
                           z3="8.21924"
                           zFract="0.3813348"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96017"
                           xFract="0.75709248"
                           y3="3.5582"
                           yFract="0.7933344"
                           z3="11.72319"
                           zFract="0.52960288"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27112"
                           xFract="0.59843362"
                           y3="3.78731"
                           yFract="0.84441665"
                           z3="11.92399"
                           zFract="0.54067614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.14096"
                           xFract="0.14933209"
                           y3="0.64152"
                           yFract="0.14303296"
                           z3="5.41122"
                           zFract="0.25077314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43879"
                           xFract="0.15125772"
                           y3="2.88335"
                           yFract="0.6428702"
                           z3="5.4995"
                           zFract="0.2474465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.73311"
                           xFract="0.64846757"
                           y3="0.65955"
                           yFract="0.14705292"
                           z3="5.55499"
                           zFract="0.25004205"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.99829"
                           xFract="0.64437421"
                           y3="2.89874"
                           yFract="0.64630155"
                           z3="5.66747"
                           zFract="0.24795505"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34111"
                           xFract="0.30875903"
                           y3="1.29518"
                           yFract="0.28877265"
                           z3="7.59011"
                           zFract="0.34895218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.59732"
                           xFract="0.29673313"
                           y3="3.59018"
                           yFract="0.80046465"
                           z3="7.71848"
                           zFract="0.34754706"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87235"
                           xFract="0.7966064"
                           y3="1.30882"
                           yFract="0.29181382"
                           z3="7.76305"
                           zFract="0.34977953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18653"
                           xFract="0.80194507"
                           y3="3.54838"
                           yFract="0.79114494"
                           z3="7.82011"
                           zFract="0.34493749"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4307"
                           xFract="0.42300088"
                           y3="2.16323"
                           yFract="0.48231262"
                           z3="9.97113"
                           zFract="0.45662254"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.9864"
                           xFract="-0.03199441"
                           y3="2.00513"
                           yFract="0.44706273"
                           z3="8.22039"
                           zFract="0.38139296"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96018"
                           xFract="0.75730098"
                           y3="3.55634"
                           yFract="0.7929197"
                           z3="11.73768"
                           zFract="0.53028915"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27226"
                           xFract="0.59875619"
                           y3="3.78639"
                           yFract="0.84421153"
                           z3="11.93894"
                           zFract="0.54137927"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.12796"
                           xFract="0.14695653"
                           y3="0.64028"
                           yFract="0.14275649"
                           z3="5.41156"
                           zFract="0.25082876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.43227"
                           xFract="0.14976287"
                           y3="2.88546"
                           yFract="0.64334065"
                           z3="5.49677"
                           zFract="0.24733307"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.72126"
                           xFract="0.64672416"
                           y3="0.65462"
                           yFract="0.14595373"
                           z3="5.56064"
                           zFract="0.25035087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.98724"
                           xFract="0.64229901"
                           y3="2.89819"
                           yFract="0.64617892"
                           z3="5.66064"
                           zFract="0.24766582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33983"
                           xFract="0.30881366"
                           y3="1.29246"
                           yFract="0.2881662"
                           z3="7.58102"
                           zFract="0.34853183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.58198"
                           xFract="0.293281"
                           y3="3.59456"
                           yFract="0.80144121"
                           z3="7.72071"
                           zFract="0.34768916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85468"
                           xFract="0.7934957"
                           y3="1.30607"
                           yFract="0.29120068"
                           z3="7.76378"
                           zFract="0.34986953"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16931"
                           xFract="0.7983283"
                           y3="3.55097"
                           yFract="0.79172241"
                           z3="7.81804"
                           zFract="0.34488525"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42826"
                           xFract="0.42336768"
                           y3="2.15568"
                           yFract="0.48062928"
                           z3="9.97067"
                           zFract="0.4566205"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.98306"
                           xFract="-0.03249575"
                           y3="2.00383"
                           yFract="0.44677288"
                           z3="8.22383"
                           zFract="0.38156697"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96022"
                           xFract="0.75792511"
                           y3="3.55079"
                           yFract="0.79168227"
                           z3="11.78114"
                           zFract="0.53234743"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.27568"
                           xFract="0.59972502"
                           y3="3.78362"
                           yFract="0.84359393"
                           z3="11.98382"
                           zFract="0.5434901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.10197"
                           xFract="0.14220845"
                           y3="0.63779"
                           yFract="0.14220132"
                           z3="5.41226"
                           zFract="0.25094091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41923"
                           xFract="0.14677429"
                           y3="2.88967"
                           yFract="0.64427931"
                           z3="5.4913"
                           zFract="0.24710576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69757"
                           xFract="0.64323705"
                           y3="0.64478"
                           yFract="0.14375981"
                           z3="5.57195"
                           zFract="0.25096892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96514"
                           xFract="0.63814861"
                           y3="2.89709"
                           yFract="0.64593367"
                           z3="5.64698"
                           zFract="0.24708736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33726"
                           xFract="0.30891876"
                           y3="1.28704"
                           yFract="0.28695776"
                           z3="7.56284"
                           zFract="0.34769112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55131"
                           xFract="0.28637759"
                           y3="3.60333"
                           yFract="0.80339656"
                           z3="7.72516"
                           zFract="0.34797282"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81934"
                           xFract="0.78727318"
                           y3="1.30058"
                           yFract="0.28997663"
                           z3="7.76524"
                           zFract="0.35004951"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13486"
                           xFract="0.79109503"
                           y3="3.55613"
                           yFract="0.79287288"
                           z3="7.81388"
                           zFract="0.3447799"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42339"
                           xFract="0.42410209"
                           y3="2.14059"
                           yFract="0.47726482"
                           z3="9.96975"
                           zFract="0.45661637"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.97637"
                           xFract="-0.03349925"
                           y3="2.00122"
                           yFract="0.44619096"
                           z3="8.23072"
                           zFract="0.38191549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96029"
                           xFract="0.75917255"
                           y3="3.53968"
                           yFract="0.78920519"
                           z3="11.86806"
                           zFract="0.53646402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.28252"
                           xFract="0.60166267"
                           y3="3.77808"
                           yFract="0.84235873"
                           z3="12.07356"
                           zFract="0.54771082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.09918"
                           xFract="0.14160798"
                           y3="0.63834"
                           yFract="0.14232395"
                           z3="5.41039"
                           zFract="0.25085988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41639"
                           xFract="0.14619747"
                           y3="2.88992"
                           yFract="0.64433505"
                           z3="5.4912"
                           zFract="0.24710882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69582"
                           xFract="0.64306754"
                           y3="0.64326"
                           yFract="0.14342091"
                           z3="5.56791"
                           zFract="0.25078603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96294"
                           xFract="0.63786544"
                           y3="2.89581"
                           yFract="0.64564828"
                           z3="5.6465"
                           zFract="0.24707322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33209"
                           xFract="0.30776043"
                           y3="1.28847"
                           yFract="0.28727659"
                           z3="7.56363"
                           zFract="0.3477409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5485"
                           xFract="0.28596205"
                           y3="3.60218"
                           yFract="0.80314016"
                           z3="7.72509"
                           zFract="0.34797955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81967"
                           xFract="0.78732032"
                           y3="1.30073"
                           yFract="0.29001008"
                           z3="7.76568"
                           zFract="0.35006905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13325"
                           xFract="0.79090816"
                           y3="3.55501"
                           yFract="0.79262316"
                           z3="7.81306"
                           zFract="0.34474775"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42223"
                           xFract="0.42398556"
                           y3="2.13962"
                           yFract="0.47704855"
                           z3="9.97136"
                           zFract="0.45669725"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.97392"
                           xFract="-0.03393404"
                           y3="2.00087"
                           yFract="0.44611292"
                           z3="8.23099"
                           zFract="0.38193588"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95391"
                           xFract="0.7578025"
                           y3="3.54091"
                           yFract="0.78947943"
                           z3="11.87994"
                           zFract="0.53704052"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29055"
                           xFract="0.60353941"
                           y3="3.77516"
                           yFract="0.84170769"
                           z3="12.08148"
                           zFract="0.54806595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.09811"
                           xFract="0.14137779"
                           y3="0.63855"
                           yFract="0.14237077"
                           z3="5.40967"
                           zFract="0.25082867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.4153"
                           xFract="0.14597563"
                           y3="2.89002"
                           yFract="0.64435734"
                           z3="5.49116"
                           zFract="0.24710992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69514"
                           xFract="0.6430016"
                           y3="0.64267"
                           yFract="0.14328937"
                           z3="5.56635"
                           zFract="0.25071542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96209"
                           xFract="0.63775553"
                           y3="2.89532"
                           yFract="0.64553903"
                           z3="5.64632"
                           zFract="0.247068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.33009"
                           xFract="0.30731158"
                           y3="1.28903"
                           yFract="0.28740145"
                           z3="7.56393"
                           zFract="0.34775988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54741"
                           xFract="0.28580019"
                           y3="3.60174"
                           yFract="0.80304206"
                           z3="7.72506"
                           zFract="0.34798202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8198"
                           xFract="0.78733879"
                           y3="1.30079"
                           yFract="0.29002346"
                           z3="7.76584"
                           zFract="0.35007612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13263"
                           xFract="0.79083605"
                           y3="3.55458"
                           yFract="0.79252729"
                           z3="7.81275"
                           zFract="0.34473564"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42178"
                           xFract="0.42393966"
                           y3="2.13925"
                           yFract="0.47696606"
                           z3="9.97198"
                           zFract="0.4567284"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.97297"
                           xFract="-0.03410326"
                           y3="2.00074"
                           yFract="0.44608394"
                           z3="8.23109"
                           zFract="0.38194355"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95145"
                           xFract="0.7572736"
                           y3="3.54139"
                           yFract="0.78958645"
                           z3="11.88453"
                           zFract="0.53726323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29364"
                           xFract="0.60426118"
                           y3="3.77404"
                           yFract="0.84145798"
                           z3="12.08454"
                           zFract="0.54820319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0962"
                           xFract="0.14089858"
                           y3="0.63954"
                           yFract="0.1425915"
                           z3="5.40666"
                           zFract="0.2506906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.41199"
                           xFract="0.14535348"
                           y3="2.88986"
                           yFract="0.64432167"
                           z3="5.4915"
                           zFract="0.24713576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69428"
                           xFract="0.64298638"
                           y3="0.64131"
                           yFract="0.14298614"
                           z3="5.55916"
                           zFract="0.25038117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96052"
                           xFract="0.63766747"
                           y3="2.89338"
                           yFract="0.64510649"
                           z3="5.64699"
                           zFract="0.24710736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32255"
                           xFract="0.305584"
                           y3="1.29146"
                           yFract="0.28794324"
                           z3="7.56673"
                           zFract="0.34790959"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54594"
                           xFract="0.28583253"
                           y3="3.59889"
                           yFract="0.80240662"
                           z3="7.72438"
                           zFract="0.34795896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82308"
                           xFract="0.78791405"
                           y3="1.30132"
                           yFract="0.29014162"
                           z3="7.76611"
                           zFract="0.3500785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13327"
                           xFract="0.79116303"
                           y3="3.55275"
                           yFract="0.79211927"
                           z3="7.81166"
                           zFract="0.34468546"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.42028"
                           xFract="0.4236641"
                           y3="2.13912"
                           yFract="0.47693707"
                           z3="9.97473"
                           zFract="0.45686261"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.96941"
                           xFract="-0.03477596"
                           y3="2.0006"
                           yFract="0.44605273"
                           z3="8.23118"
                           zFract="0.3819583"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95328"
                           xFract="0.75776511"
                           y3="3.54015"
                           yFract="0.78930999"
                           z3="11.89204"
                           zFract="0.53761411"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29391"
                           xFract="0.60430561"
                           y3="3.77411"
                           yFract="0.84147358"
                           z3="12.09274"
                           zFract="0.54858892"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.09049"
                           xFract="0.13946371"
                           y3="0.64252"
                           yFract="0.14325592"
                           z3="5.39764"
                           zFract="0.25027681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40206"
                           xFract="0.14348593"
                           y3="2.88939"
                           yFract="0.64421688"
                           z3="5.49251"
                           zFract="0.24721282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.69171"
                           xFract="0.64294266"
                           y3="0.63723"
                           yFract="0.14207647"
                           z3="5.53761"
                           zFract="0.24937933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95578"
                           xFract="0.63739636"
                           y3="2.88757"
                           yFract="0.64381109"
                           z3="5.64899"
                           zFract="0.24722504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29991"
                           xFract="0.30039516"
                           y3="1.29877"
                           yFract="0.28957308"
                           z3="7.57513"
                           zFract="0.34835877"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54151"
                           xFract="0.28592788"
                           y3="3.59032"
                           yFract="0.80049586"
                           z3="7.72234"
                           zFract="0.34788987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8329"
                           xFract="0.78963706"
                           y3="1.3029"
                           yFract="0.2904939"
                           z3="7.76691"
                           zFract="0.35008525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13516"
                           xFract="0.79214037"
                           y3="3.54724"
                           yFract="0.79089077"
                           z3="7.80839"
                           zFract="0.34453503"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41577"
                           xFract="0.42283439"
                           y3="2.13874"
                           yFract="0.47685235"
                           z3="9.9830"
                           zFract="0.45726618"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.95871"
                           xFract="-0.03679905"
                           y3="2.00019"
                           yFract="0.44596131"
                           z3="8.23146"
                           zFract="0.38200306"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.95877"
                           xFract="0.75924075"
                           y3="3.53642"
                           yFract="0.78847835"
                           z3="11.91456"
                           zFract="0.53866631"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.2947"
                           xFract="0.60443501"
                           y3="3.77432"
                           yFract="0.84152041"
                           z3="12.11732"
                           zFract="0.54974522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.09028"
                           xFract="0.13947309"
                           y3="0.64207"
                           yFract="0.14315559"
                           z3="5.39566"
                           zFract="0.25018482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.40019"
                           xFract="0.1432499"
                           y3="2.88826"
                           yFract="0.64396493"
                           z3="5.49266"
                           zFract="0.24722718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68955"
                           xFract="0.64254728"
                           y3="0.63703"
                           yFract="0.14203187"
                           z3="5.53466"
                           zFract="0.2492468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95382"
                           xFract="0.63717403"
                           y3="2.88616"
                           yFract="0.64349672"
                           z3="5.65021"
                           zFract="0.24729057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2994"
                           xFract="0.30048648"
                           y3="1.29706"
                           yFract="0.28919182"
                           z3="7.57622"
                           zFract="0.34841449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54228"
                           xFract="0.28645436"
                           y3="3.58692"
                           yFract="0.7997378"
                           z3="7.72085"
                           zFract="0.34782307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8310"
                           xFract="0.78949741"
                           y3="1.30085"
                           yFract="0.29003683"
                           z3="7.76437"
                           zFract="0.34997439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1362"
                           xFract="0.79197604"
                           y3="3.55053"
                           yFract="0.7916243"
                           z3="7.80622"
                           zFract="0.34442422"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.41401"
                           xFract="0.42245193"
                           y3="2.13912"
                           yFract="0.47693707"
                           z3="9.9853"
                           zFract="0.45737907"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.95397"
                           xFract="-0.03789757"
                           y3="2.00183"
                           yFract="0.44632697"
                           z3="8.23487"
                           zFract="0.38217478"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96102"
                           xFract="0.7597868"
                           y3="3.53542"
                           yFract="0.78825539"
                           z3="11.92019"
                           zFract="0.53892694"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29494"
                           xFract="0.60444698"
                           y3="3.77463"
                           yFract="0.84158952"
                           z3="12.12355"
                           zFract="0.55003776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08967"
                           xFract="0.13950398"
                           y3="0.64073"
                           yFract="0.14285682"
                           z3="5.38972"
                           zFract="0.24990874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39457"
                           xFract="0.14254211"
                           y3="2.88485"
                           yFract="0.64320464"
                           z3="5.49311"
                           zFract="0.24727031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68307"
                           xFract="0.64136337"
                           y3="0.63641"
                           yFract="0.14189364"
                           z3="5.52582"
                           zFract="0.24884973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94793"
                           xFract="0.63650623"
                           y3="2.88192"
                           yFract="0.64255137"
                           z3="5.65386"
                           zFract="0.24748675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29789"
                           xFract="0.30076541"
                           y3="1.29192"
                           yFract="0.2880458"
                           z3="7.5795"
                           zFract="0.34858208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54457"
                           xFract="0.28803325"
                           y3="3.57669"
                           yFract="0.79745692"
                           z3="7.71635"
                           zFract="0.34762138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8253"
                           xFract="0.78907736"
                           y3="1.29471"
                           yFract="0.28866786"
                           z3="7.75674"
                           zFract="0.34964134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1393"
                           xFract="0.79147584"
                           y3="3.56043"
                           yFract="0.7938316"
                           z3="7.79973"
                           zFract="0.34409274"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40875"
                           xFract="0.42130841"
                           y3="2.14026"
                           yFract="0.47719125"
                           z3="9.99219"
                           zFract="0.45771721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.93974"
                           xFract="-0.04119396"
                           y3="2.00674"
                           yFract="0.4474217"
                           z3="8.24509"
                           zFract="0.38268951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96778"
                           xFract="0.761428"
                           y3="3.53241"
                           yFract="0.78758428"
                           z3="11.93706"
                           zFract="0.53970787"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29569"
                           xFract="0.60449091"
                           y3="3.77554"
                           yFract="0.84179242"
                           z3="12.14222"
                           zFract="0.55091435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08946"
                           xFract="0.13956778"
                           y3="0.63979"
                           yFract="0.14264724"
                           z3="5.38871"
                           zFract="0.2498633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39333"
                           xFract="0.14241567"
                           y3="2.88383"
                           yFract="0.64297722"
                           z3="5.49304"
                           zFract="0.24727229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68114"
                           xFract="0.64098913"
                           y3="0.63642"
                           yFract="0.14189587"
                           z3="5.52451"
                           zFract="0.24879352"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94639"
                           xFract="0.63631845"
                           y3="2.88093"
                           yFract="0.64233064"
                           z3="5.65446"
                           zFract="0.24752113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29712"
                           xFract="0.30076204"
                           y3="1.29061"
                           yFract="0.28775373"
                           z3="7.5806"
                           zFract="0.34863836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54542"
                           xFract="0.2884819"
                           y3="3.57413"
                           yFract="0.79688615"
                           z3="7.71522"
                           zFract="0.34756992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82393"
                           xFract="0.78898798"
                           y3="1.29313"
                           yFract="0.28831559"
                           z3="7.75469"
                           zFract="0.34955128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13999"
                           xFract="0.79139378"
                           y3="3.56237"
                           yFract="0.79426414"
                           z3="7.79833"
                           zFract="0.3440215"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40716"
                           xFract="0.42096103"
                           y3="2.14062"
                           yFract="0.47727151"
                           z3="9.99349"
                           zFract="0.45778249"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.93609"
                           xFract="-0.04207731"
                           y3="2.00834"
                           yFract="0.44777843"
                           z3="8.24734"
                           zFract="0.38280345"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96607"
                           xFract="0.76104077"
                           y3="3.53292"
                           yFract="0.78769799"
                           z3="11.94286"
                           zFract="0.53998542"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.29967"
                           xFract="0.60537809"
                           y3="3.77448"
                           yFract="0.84155608"
                           z3="12.14625"
                           zFract="0.55109465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08925"
                           xFract="0.13962825"
                           y3="0.63888"
                           yFract="0.14244435"
                           z3="5.38773"
                           zFract="0.24981922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39212"
                           xFract="0.14229058"
                           y3="2.88285"
                           yFract="0.64275872"
                           z3="5.49297"
                           zFract="0.24727412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67927"
                           xFract="0.64062538"
                           y3="0.63644"
                           yFract="0.14190033"
                           z3="5.52325"
                           zFract="0.24873947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94491"
                           xFract="0.63613783"
                           y3="2.87998"
                           yFract="0.64211883"
                           z3="5.65503"
                           zFract="0.24755387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29637"
                           xFract="0.30075698"
                           y3="1.28935"
                           yFract="0.2874728"
                           z3="7.58165"
                           zFract="0.34869213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54625"
                           xFract="0.28891668"
                           y3="3.57166"
                           yFract="0.79633544"
                           z3="7.71412"
                           zFract="0.34751979"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8226"
                           xFract="0.78889966"
                           y3="1.29161"
                           yFract="0.28797669"
                           z3="7.75272"
                           zFract="0.34946477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14065"
                           xFract="0.79131369"
                           y3="3.56424"
                           yFract="0.79468108"
                           z3="7.79698"
                           zFract="0.34395282"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40563"
                           xFract="0.42062748"
                           y3="2.14096"
                           yFract="0.47734732"
                           z3="9.99475"
                           zFract="0.45784574"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.93257"
                           xFract="-0.04292775"
                           y3="2.00987"
                           yFract="0.44811956"
                           z3="8.24951"
                           zFract="0.38291337"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96442"
                           xFract="0.76066736"
                           y3="3.53341"
                           yFract="0.78780724"
                           z3="11.94845"
                           zFract="0.54025293"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3035"
                           xFract="0.60623182"
                           y3="3.77346"
                           yFract="0.84132866"
                           z3="12.15013"
                           zFract="0.55126825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08886"
                           xFract="0.13969834"
                           y3="0.63757"
                           yFract="0.14215227"
                           z3="5.38769"
                           zFract="0.24982065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.39139"
                           xFract="0.1422383"
                           y3="2.88205"
                           yFract="0.64258035"
                           z3="5.49266"
                           zFract="0.24726294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67777"
                           xFract="0.64032428"
                           y3="0.63654"
                           yFract="0.14192262"
                           z3="5.52336"
                           zFract="0.24874882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94397"
                           xFract="0.63602385"
                           y3="2.87937"
                           yFract="0.64198282"
                           z3="5.6549"
                           zFract="0.24755147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2948"
                           xFract="0.30051565"
                           y3="1.28879"
                           yFract="0.28734794"
                           z3="7.5829"
                           zFract="0.34875653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54699"
                           xFract="0.28923522"
                           y3="3.57008"
                           yFract="0.79598316"
                           z3="7.71346"
                           zFract="0.34748917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82224"
                           xFract="0.78892669"
                           y3="1.29074"
                           yFract="0.28778271"
                           z3="7.75143"
                           zFract="0.34940644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14092"
                           xFract="0.791357"
                           y3="3.56432"
                           yFract="0.79469892"
                           z3="7.79651"
                           zFract="0.34392975"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.40418"
                           xFract="0.42031494"
                           y3="2.14125"
                           yFract="0.47741198"
                           z3="9.99507"
                           zFract="0.45786453"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.93016"
                           xFract="-0.04354694"
                           y3="2.01125"
                           yFract="0.44842724"
                           z3="8.25024"
                           zFract="0.38295244"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9653"
                           xFract="0.76087969"
                           y3="3.53303"
                           yFract="0.78772251"
                           z3="11.95249"
                           zFract="0.54044151"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3046"
                           xFract="0.60645004"
                           y3="3.77341"
                           yFract="0.84131751"
                           z3="12.15404"
                           zFract="0.55144951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08768"
                           xFract="0.1399078"
                           y3="0.63363"
                           yFract="0.14127381"
                           z3="5.38754"
                           zFract="0.24982356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38917"
                           xFract="0.14207677"
                           y3="2.87964"
                           yFract="0.64204302"
                           z3="5.49175"
                           zFract="0.24723047"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67328"
                           xFract="0.63942181"
                           y3="0.63685"
                           yFract="0.14199174"
                           z3="5.52367"
                           zFract="0.24877587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94113"
                           xFract="0.63567804"
                           y3="2.87754"
                           yFract="0.64157481"
                           z3="5.65448"
                           zFract="0.24754292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29009"
                           xFract="0.29978943"
                           y3="1.28713"
                           yFract="0.28697783"
                           z3="7.58667"
                           zFract="0.34895065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54922"
                           xFract="0.29019389"
                           y3="3.56533"
                           yFract="0.7949241"
                           z3="7.71148"
                           zFract="0.34739731"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82115"
                           xFract="0.78900361"
                           y3="1.28815"
                           yFract="0.28720525"
                           z3="7.74758"
                           zFract="0.34923238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14173"
                           xFract="0.79148361"
                           y3="3.56459"
                           yFract="0.79475911"
                           z3="7.7951"
                           zFract="0.34386048"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.39982"
                           xFract="0.4193754"
                           y3="2.14212"
                           yFract="0.47760595"
                           z3="9.99604"
                           zFract="0.45792139"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.92295"
                           xFract="-0.04539842"
                           y3="2.01537"
                           yFract="0.44934584"
                           z3="8.25242"
                           zFract="0.38306915"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.96793"
                           xFract="0.76151365"
                           y3="3.5319"
                           yFract="0.78747057"
                           z3="11.96461"
                           zFract="0.54100726"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.30792"
                           xFract="0.60711077"
                           y3="3.77324"
                           yFract="0.84127961"
                           z3="12.16579"
                           zFract="0.55199422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08533"
                           xFract="0.14032642"
                           y3="0.62577"
                           yFract="0.13952135"
                           z3="5.38726"
                           zFract="0.24983026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38474"
                           xFract="0.14175342"
                           y3="2.87484"
                           yFract="0.64097282"
                           z3="5.48994"
                           zFract="0.24716593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66429"
                           xFract="0.63761492"
                           y3="0.63747"
                           yFract="0.14212998"
                           z3="5.5243"
                           zFract="0.24883048"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93545"
                           xFract="0.63498531"
                           y3="2.87389"
                           yFract="0.64076101"
                           z3="5.65365"
                           zFract="0.24752627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28068"
                           xFract="0.29833893"
                           y3="1.28381"
                           yFract="0.2862376"
                           z3="7.59419"
                           zFract="0.34933791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55366"
                           xFract="0.29210737"
                           y3="3.55583"
                           yFract="0.79280599"
                           z3="7.70751"
                           zFract="0.34721318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81897"
                           xFract="0.78915968"
                           y3="1.28295"
                           yFract="0.28604586"
                           z3="7.73988"
                           zFract="0.34888431"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14333"
                           xFract="0.79173519"
                           y3="3.56511"
                           yFract="0.79487505"
                           z3="7.79227"
                           zFract="0.34372156"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3911"
                           xFract="0.41749521"
                           y3="2.14387"
                           yFract="0.47799613"
                           z3="9.99798"
                           zFract="0.4580351"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.90853"
                           xFract="-0.04910249"
                           y3="2.02362"
                           yFract="0.45118525"
                           z3="8.25677"
                           zFract="0.38330208"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97318"
                           xFract="0.76278073"
                           y3="3.52963"
                           yFract="0.78696445"
                           z3="11.98884"
                           zFract="0.54213834"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.31456"
                           xFract="0.60843113"
                           y3="3.77291"
                           yFract="0.84120603"
                           z3="12.18928"
                           zFract="0.55308316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08062"
                           xFract="0.14116396"
                           y3="0.61003"
                           yFract="0.13601197"
                           z3="5.38668"
                           zFract="0.2498428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37588"
                           xFract="0.14110894"
                           y3="2.86522"
                           yFract="0.63882795"
                           z3="5.4863"
                           zFract="0.24703593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64631"
                           xFract="0.63400115"
                           y3="0.63871"
                           yFract="0.14240645"
                           z3="5.52555"
                           zFract="0.24893923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9241"
                           xFract="0.63360289"
                           y3="2.86658"
                           yFract="0.63913117"
                           z3="5.65198"
                           zFract="0.24749249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26184"
                           xFract="0.29543518"
                           y3="1.27716"
                           yFract="0.28475492"
                           z3="7.60924"
                           zFract="0.35011298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56256"
                           xFract="0.29593707"
                           y3="3.53684"
                           yFract="0.78857199"
                           z3="7.69958"
                           zFract="0.34684532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81461"
                           xFract="0.78946959"
                           y3="1.27257"
                           yFract="0.28373154"
                           z3="7.72447"
                           zFract="0.34818765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14655"
                           xFract="0.79224109"
                           y3="3.56616"
                           yFract="0.79510916"
                           z3="7.78661"
                           zFract="0.34344365"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37367"
                           xFract="0.41373788"
                           y3="2.14736"
                           yFract="0.47877426"
                           z3="10.00186"
                           zFract="0.45826251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87968"
                           xFract="-0.05651145"
                           y3="2.04011"
                           yFract="0.45486185"
                           z3="8.26549"
                           zFract="0.38376893"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9837"
                           xFract="0.76531878"
                           y3="3.52509"
                           yFract="0.78595222"
                           z3="12.03731"
                           zFract="0.54440091"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32783"
                           xFract="0.61106991"
                           y3="3.77225"
                           yFract="0.84105888"
                           z3="12.23626"
                           zFract="0.55526106"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08296"
                           xFract="0.14074674"
                           y3="0.61786"
                           yFract="0.13775774"
                           z3="5.38697"
                           zFract="0.24983664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38029"
                           xFract="0.14143065"
                           y3="2.8700"
                           yFract="0.63989369"
                           z3="5.48811"
                           zFract="0.24710057"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65526"
                           xFract="0.63579919"
                           y3="0.6381"
                           yFract="0.14227044"
                           z3="5.52493"
                           zFract="0.24888519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92975"
                           xFract="0.63429204"
                           y3="2.87021"
                           yFract="0.63994051"
                           z3="5.65281"
                           zFract="0.24750926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27121"
                           xFract="0.29687906"
                           y3="1.28047"
                           yFract="0.28549292"
                           z3="7.60175"
                           zFract="0.34972727"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55814"
                           xFract="0.29403301"
                           y3="3.54629"
                           yFract="0.79067896"
                           z3="7.70353"
                           zFract="0.34702853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81678"
                           xFract="0.78931492"
                           y3="1.27774"
                           yFract="0.28488424"
                           z3="7.73213"
                           zFract="0.34853392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14495"
                           xFract="0.79198952"
                           y3="3.56564"
                           yFract="0.79499322"
                           z3="7.78943"
                           zFract="0.3435821"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38234"
                           xFract="0.41560729"
                           y3="2.14562"
                           yFract="0.47838631"
                           z3="9.99993"
                           zFract="0.4581494"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.89404"
                           xFract="-0.05282342"
                           y3="2.0319"
                           yFract="0.45303136"
                           z3="8.26116"
                           zFract="0.38353705"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.97847"
                           xFract="0.76405667"
                           y3="3.52735"
                           yFract="0.7864561"
                           z3="12.01319"
                           zFract="0.54327498"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32123"
                           xFract="0.60975728"
                           y3="3.77258"
                           yFract="0.84113246"
                           z3="12.21289"
                           zFract="0.55417766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08048"
                           xFract="0.1405305"
                           y3="0.61549"
                           yFract="0.13722933"
                           z3="5.3876"
                           zFract="0.24987746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37772"
                           xFract="0.14109928"
                           y3="2.86851"
                           yFract="0.63956148"
                           z3="5.48746"
                           zFract="0.24707982"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65289"
                           xFract="0.63544651"
                           y3="0.63715"
                           yFract="0.14205863"
                           z3="5.52595"
                           zFract="0.24894171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92971"
                           xFract="0.63445868"
                           y3="2.86864"
                           yFract="0.63959047"
                           z3="5.65084"
                           zFract="0.24741911"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26579"
                           xFract="0.29581899"
                           y3="1.28058"
                           yFract="0.28551744"
                           z3="7.60576"
                           zFract="0.34993179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55809"
                           xFract="0.29432099"
                           y3="3.54361"
                           yFract="0.79008142"
                           z3="7.70339"
                           zFract="0.34702655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81724"
                           xFract="0.7895238"
                           y3="1.27666"
                           yFract="0.28464344"
                           z3="7.73126"
                           zFract="0.34849338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14449"
                           xFract="0.79220379"
                           y3="3.56291"
                           yFract="0.79438454"
                           z3="7.78937"
                           zFract="0.34358515"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37834"
                           xFract="0.41479177"
                           y3="2.1460"
                           yFract="0.47847103"
                           z3="9.9995"
                           zFract="0.45814003"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88969"
                           xFract="-0.05391651"
                           y3="2.03417"
                           yFract="0.45353748"
                           z3="8.26029"
                           zFract="0.38350479"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.9857"
                           xFract="0.7657743"
                           y3="3.52447"
                           yFract="0.78581398"
                           z3="12.02263"
                           zFract="0.54370402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3193"
                           xFract="0.60920091"
                           y3="3.77423"
                           yFract="0.84150034"
                           z3="12.22497"
                           zFract="0.55475004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.08047"
                           xFract="0.14052968"
                           y3="0.61548"
                           yFract="0.1372271"
                           z3="5.3876"
                           zFract="0.2498775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37771"
                           xFract="0.14109845"
                           y3="2.8685"
                           yFract="0.63955925"
                           z3="5.48746"
                           zFract="0.24707987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65288"
                           xFract="0.63544458"
                           y3="0.63715"
                           yFract="0.14205863"
                           z3="5.52595"
                           zFract="0.24894174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92971"
                           xFract="0.63445868"
                           y3="2.86864"
                           yFract="0.63959047"
                           z3="5.65083"
                           zFract="0.24741864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26577"
                           xFract="0.29581513"
                           y3="1.28058"
                           yFract="0.28551744"
                           z3="7.60578"
                           zFract="0.3499328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55809"
                           xFract="0.2943221"
                           y3="3.5436"
                           yFract="0.7900792"
                           z3="7.70339"
                           zFract="0.34702657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81724"
                           xFract="0.78952491"
                           y3="1.27665"
                           yFract="0.28464121"
                           z3="7.73125"
                           zFract="0.34849292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14448"
                           xFract="0.79220296"
                           y3="3.5629"
                           yFract="0.79438231"
                           z3="7.78937"
                           zFract="0.3435852"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37833"
                           xFract="0.41478984"
                           y3="2.1460"
                           yFract="0.47847103"
                           z3="9.9995"
                           zFract="0.45814006"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88967"
                           xFract="-0.05392149"
                           y3="2.03418"
                           yFract="0.4535397"
                           z3="8.26028"
                           zFract="0.38350436"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98573"
                           xFract="0.76578121"
                           y3="3.52446"
                           yFract="0.78581175"
                           z3="12.02267"
                           zFract="0.54370583"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.31929"
                           xFract="0.60919786"
                           y3="3.77424"
                           yFract="0.84150257"
                           z3="12.22502"
                           zFract="0.55475241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07732"
                           xFract="0.14004397"
                           y3="0.61437"
                           yFract="0.13697961"
                           z3="5.38874"
                           zFract="0.2499422"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37526"
                           xFract="0.14071365"
                           y3="2.8677"
                           yFract="0.63938089"
                           z3="5.48712"
                           zFract="0.24707224"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65213"
                           xFract="0.63549394"
                           y3="0.6354"
                           yFract="0.14166845"
                           z3="5.52755"
                           zFract="0.24902227"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93155"
                           xFract="0.63495545"
                           y3="2.86737"
                           yFract="0.63930731"
                           z3="5.64799"
                           zFract="0.24728154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26092"
                           xFract="0.29477642"
                           y3="1.28149"
                           yFract="0.28572034"
                           z3="7.60936"
                           zFract="0.35011407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55626"
                           xFract="0.29407271"
                           y3="3.54266"
                           yFract="0.78986961"
                           z3="7.70457"
                           zFract="0.34708906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81809"
                           xFract="0.78971034"
                           y3="1.27646"
                           yFract="0.28459885"
                           z3="7.73253"
                           zFract="0.34855114"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14293"
                           xFract="0.79234644"
                           y3="3.55891"
                           yFract="0.7934927"
                           z3="7.79013"
                           zFract="0.34363217"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37468"
                           xFract="0.41409863"
                           y3="2.14587"
                           yFract="0.47844205"
                           z3="9.99819"
                           zFract="0.45808904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88763"
                           xFract="-0.05438807"
                           y3="2.03483"
                           yFract="0.45368463"
                           z3="8.25762"
                           zFract="0.38338374"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.98715"
                           xFract="0.7661357"
                           y3="3.52374"
                           yFract="0.78565122"
                           z3="12.03252"
                           zFract="0.54416736"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32249"
                           xFract="0.60986205"
                           y3="3.77383"
                           yFract="0.84141116"
                           z3="12.23423"
                           zFract="0.55517811"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.07061"
                           xFract="0.13900995"
                           y3="0.6120"
                           yFract="0.1364512"
                           z3="5.39118"
                           zFract="0.25008056"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37004"
                           xFract="0.13989327"
                           y3="2.8660"
                           yFract="0.63900186"
                           z3="5.4864"
                           zFract="0.2470562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65054"
                           xFract="0.6355997"
                           y3="0.63168"
                           yFract="0.14083904"
                           z3="5.53096"
                           zFract="0.24919385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93547"
                           xFract="0.63601428"
                           y3="2.86466"
                           yFract="0.63870309"
                           z3="5.64194"
                           zFract="0.2469895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25058"
                           xFract="0.29256304"
                           y3="1.28342"
                           yFract="0.28615065"
                           z3="7.61697"
                           zFract="0.35049949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55237"
                           xFract="0.2935439"
                           y3="3.54065"
                           yFract="0.78942146"
                           z3="7.70707"
                           zFract="0.34722151"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81989"
                           xFract="0.79010276"
                           y3="1.27606"
                           yFract="0.28450967"
                           z3="7.73524"
                           zFract="0.34867439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13961"
                           xFract="0.79264973"
                           y3="3.5504"
                           yFract="0.79159532"
                           z3="7.79175"
                           zFract="0.34373234"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36692"
                           xFract="0.41262727"
                           y3="2.14561"
                           yFract="0.47838408"
                           z3="9.99538"
                           zFract="0.45797938"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8833"
                           xFract="-0.05537956"
                           y3="2.03622"
                           yFract="0.45399454"
                           z3="8.25194"
                           zFract="0.38312611"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99018"
                           xFract="0.7668903"
                           y3="3.52222"
                           yFract="0.78531232"
                           z3="12.05348"
                           zFract="0.54514941"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.32929"
                           xFract="0.6112722"
                           y3="3.77297"
                           yFract="0.84121941"
                           z3="12.25385"
                           zFract="0.556085"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06861"
                           xFract="0.13869881"
                           y3="0.61132"
                           yFract="0.13629959"
                           z3="5.39272"
                           zFract="0.25016008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3697"
                           xFract="0.1399275"
                           y3="2.8651"
                           yFract="0.63880119"
                           z3="5.48676"
                           zFract="0.24707566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65016"
                           xFract="0.6356695"
                           y3="0.63039"
                           yFract="0.14055142"
                           z3="5.53376"
                           zFract="0.24932912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93665"
                           xFract="0.63629683"
                           y3="2.86417"
                           yFract="0.63859384"
                           z3="5.64025"
                           zFract="0.24690723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25103"
                           xFract="0.29283552"
                           y3="1.28175"
                           yFract="0.28577831"
                           z3="7.61774"
                           zFract="0.35053728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54925"
                           xFract="0.29285297"
                           y3="3.54144"
                           yFract="0.7895976"
                           z3="7.70786"
                           zFract="0.34726644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81627"
                           xFract="0.78955395"
                           y3="1.2747"
                           yFract="0.28420644"
                           z3="7.7368"
                           zFract="0.34876066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13643"
                           xFract="0.79200607"
                           y3="3.55066"
                           yFract="0.79165329"
                           z3="7.79187"
                           zFract="0.34374674"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36388"
                           xFract="0.41213395"
                           y3="2.14476"
                           yFract="0.47819456"
                           z3="9.99458"
                           zFract="0.45795185"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88276"
                           xFract="-0.05535957"
                           y3="2.0351"
                           yFract="0.45374483"
                           z3="8.25112"
                           zFract="0.38309087"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99195"
                           xFract="0.76733467"
                           y3="3.5213"
                           yFract="0.7851072"
                           z3="12.06237"
                           zFract="0.545565"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.33155"
                           xFract="0.61173134"
                           y3="3.77277"
                           yFract="0.84117482"
                           z3="12.26256"
                           zFract="0.55648949"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06259"
                           xFract="0.13776154"
                           y3="0.60928"
                           yFract="0.13584475"
                           z3="5.39733"
                           zFract="0.25039822"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36866"
                           xFract="0.14002519"
                           y3="2.86241"
                           yFract="0.63820143"
                           z3="5.48785"
                           zFract="0.24713454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64903"
                           xFract="0.63587974"
                           y3="0.62653"
                           yFract="0.1396908"
                           z3="5.54218"
                           zFract="0.24973582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.6371395"
                           y3="2.86271"
                           yFract="0.63826832"
                           z3="5.63519"
                           zFract="0.24666094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25235"
                           xFract="0.29364602"
                           y3="1.27675"
                           yFract="0.28466351"
                           z3="7.62006"
                           zFract="0.35065121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53989"
                           xFract="0.2907813"
                           y3="3.5438"
                           yFract="0.79012379"
                           z3="7.71024"
                           zFract="0.34740173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80542"
                           xFract="0.78790947"
                           y3="1.27062"
                           yFract="0.28329677"
                           z3="7.74147"
                           zFract="0.34901897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12688"
                           xFract="0.79007203"
                           y3="3.55145"
                           yFract="0.79182943"
                           z3="7.79222"
                           zFract="0.34378948"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35476"
                           xFract="0.41065511"
                           y3="2.1422"
                           yFract="0.47762379"
                           z3="9.99219"
                           zFract="0.45786976"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.88114"
                           xFract="-0.05529738"
                           y3="2.03172"
                           yFract="0.45299122"
                           z3="8.24865"
                           zFract="0.38298473"/>
                     <atom elementType="H"
                           id="a19"
                           x3="5.99728"
                           xFract="0.76867053"
                           y3="3.51855"
                           yFract="0.78449406"
                           z3="12.08902"
                           zFract="0.54681075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.33836"
                           xFract="0.61311566"
                           y3="3.77216"
                           yFract="0.84103881"
                           z3="12.28867"
                           zFract="0.55770193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05055"
                           xFract="0.13588699"
                           y3="0.6052"
                           yFract="0.13493507"
                           z3="5.40655"
                           zFract="0.25087449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36659"
                           xFract="0.14022252"
                           y3="2.85703"
                           yFract="0.63700191"
                           z3="5.49002"
                           zFract="0.24725182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64675"
                           xFract="0.63629857"
                           y3="0.61879"
                           yFract="0.13796509"
                           z3="5.55902"
                           zFract="0.25054933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94723"
                           xFract="0.6388287"
                           y3="2.85979"
                           yFract="0.63761728"
                           z3="5.62505"
                           zFract="0.24616735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25501"
                           xFract="0.2952709"
                           y3="1.26675"
                           yFract="0.28243391"
                           z3="7.6247"
                           zFract="0.35087901"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52116"
                           xFract="0.28663381"
                           y3="3.54854"
                           yFract="0.79118062"
                           z3="7.7150"
                           zFract="0.34767229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78371"
                           xFract="0.78461745"
                           y3="1.26247"
                           yFract="0.28147965"
                           z3="7.75081"
                           zFract="0.3495356"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10777"
                           xFract="0.78620204"
                           y3="3.55303"
                           yFract="0.7921817"
                           z3="7.79292"
                           zFract="0.34387499"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33651"
                           xFract="0.4076966"
                           y3="2.13707"
                           yFract="0.47648"
                           z3="9.9874"
                           zFract="0.45770514"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87789"
                           xFract="-0.05517491"
                           y3="2.02496"
                           yFract="0.45148402"
                           z3="8.24373"
                           zFract="0.38277342"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00794"
                           xFract="0.77134338"
                           y3="3.51304"
                           yFract="0.78326555"
                           z3="12.14232"
                           zFract="0.54930227"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.35196"
                           xFract="0.61587932"
                           y3="3.77095"
                           yFract="0.84076903"
                           z3="12.34091"
                           zFract="0.5601278"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05767"
                           xFract="0.13699583"
                           y3="0.60761"
                           yFract="0.13547241"
                           z3="5.4011"
                           zFract="0.25059296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36782"
                           xFract="0.14010713"
                           y3="2.86021"
                           yFract="0.63771092"
                           z3="5.48873"
                           zFract="0.24718213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6481"
                           xFract="0.63605201"
                           y3="0.62336"
                           yFract="0.13898402"
                           z3="5.54906"
                           zFract="0.25006819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94305"
                           xFract="0.63782845"
                           y3="2.86152"
                           yFract="0.638003"
                           z3="5.63104"
                           zFract="0.24645895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25344"
                           xFract="0.29431099"
                           y3="1.27266"
                           yFract="0.28375161"
                           z3="7.62196"
                           zFract="0.35074448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53224"
                           xFract="0.28908688"
                           y3="3.54574"
                           yFract="0.79055633"
                           z3="7.71219"
                           zFract="0.3475125"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79655"
                           xFract="0.78656448"
                           y3="1.26729"
                           yFract="0.28255431"
                           z3="7.74529"
                           zFract="0.34923023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11907"
                           xFract="0.78848994"
                           y3="3.5521"
                           yFract="0.79197435"
                           z3="7.79251"
                           zFract="0.34382461"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3473"
                           xFract="0.40944611"
                           y3="2.1401"
                           yFract="0.47715557"
                           z3="9.99023"
                           zFract="0.45780238"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87981"
                           xFract="-0.05524797"
                           y3="2.02896"
                           yFract="0.45237586"
                           z3="8.24664"
                           zFract="0.38289841"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.00163"
                           xFract="0.76976141"
                           y3="3.5163"
                           yFract="0.7839924"
                           z3="12.1108"
                           zFract="0.54782888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34391"
                           xFract="0.61424305"
                           y3="3.77167"
                           yFract="0.84092956"
                           z3="12.31002"
                           zFract="0.55869338"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05728"
                           xFract="0.13700373"
                           y3="0.60686"
                           yFract="0.13530519"
                           z3="5.40254"
                           zFract="0.25066323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36934"
                           xFract="0.14059869"
                           y3="2.85843"
                           yFract="0.63731405"
                           z3="5.48996"
                           zFract="0.24723871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64704"
                           xFract="0.6358382"
                           y3="0.62344"
                           yFract="0.13900186"
                           z3="5.54921"
                           zFract="0.25007819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94135"
                           xFract="0.6375431"
                           y3="2.86113"
                           yFract="0.63791604"
                           z3="5.63231"
                           zFract="0.24652438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25239"
                           xFract="0.29429125"
                           y3="1.27101"
                           yFract="0.28338372"
                           z3="7.6210"
                           zFract="0.350705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52793"
                           xFract="0.288157"
                           y3="3.54661"
                           yFract="0.7907503"
                           z3="7.71186"
                           zFract="0.34750793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7926"
                           xFract="0.78575529"
                           y3="1.2677"
                           yFract="0.28264573"
                           z3="7.74826"
                           zFract="0.34938098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11422"
                           xFract="0.78776109"
                           y3="3.55022"
                           yFract="0.79155519"
                           z3="7.79332"
                           zFract="0.34387993"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34426"
                           xFract="0.40902498"
                           y3="2.1386"
                           yFract="0.47682113"
                           z3="9.99186"
                           zFract="0.45789051"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87882"
                           xFract="-0.05510951"
                           y3="2.02599"
                           yFract="0.45171367"
                           z3="8.24536"
                           zFract="0.38284587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0064"
                           xFract="0.77094236"
                           y3="3.51397"
                           yFract="0.78347291"
                           z3="12.12292"
                           zFract="0.54839046"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34464"
                           xFract="0.61432421"
                           y3="3.77221"
                           yFract="0.84104996"
                           z3="12.32337"
                           zFract="0.55931982"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05665"
                           xFract="0.13701632"
                           y3="0.60565"
                           yFract="0.13503541"
                           z3="5.40486"
                           zFract="0.25077646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3718"
                           xFract="0.14139191"
                           y3="2.85557"
                           yFract="0.63667639"
                           z3="5.49194"
                           zFract="0.24732975"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64534"
                           xFract="0.63549621"
                           y3="0.62356"
                           yFract="0.13902861"
                           z3="5.54945"
                           zFract="0.25009421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9386"
                           xFract="0.63708142"
                           y3="2.8605"
                           yFract="0.63777558"
                           z3="5.63434"
                           zFract="0.24662908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2507"
                           xFract="0.29425995"
                           y3="1.26835"
                           yFract="0.28279065"
                           z3="7.61945"
                           zFract="0.35064124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52099"
                           xFract="0.28666092"
                           y3="3.5480"
                           yFract="0.79106022"
                           z3="7.71133"
                           zFract="0.34750064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78625"
                           xFract="0.78445546"
                           y3="1.26835"
                           yFract="0.28279065"
                           z3="7.75304"
                           zFract="0.34962359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10643"
                           xFract="0.78658936"
                           y3="3.54721"
                           yFract="0.79088408"
                           z3="7.79463"
                           zFract="0.3439692"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33935"
                           xFract="0.40834339"
                           y3="2.13619"
                           yFract="0.4762838"
                           z3="9.99449"
                           zFract="0.4580327"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87724"
                           xFract="-0.05488409"
                           y3="2.02121"
                           yFract="0.45064792"
                           z3="8.24331"
                           zFract="0.38276176"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.01406"
                           xFract="0.77283974"
                           y3="3.51022"
                           yFract="0.78263681"
                           z3="12.14241"
                           zFract="0.54929356"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34581"
                           xFract="0.61445267"
                           y3="3.77309"
                           yFract="0.84124617"
                           z3="12.34486"
                           zFract="0.56032822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05662"
                           xFract="0.13703051"
                           y3="0.60547"
                           yFract="0.13499527"
                           z3="5.4052"
                           zFract="0.25079287"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37225"
                           xFract="0.14153444"
                           y3="2.85507"
                           yFract="0.63656491"
                           z3="5.49232"
                           zFract="0.2473472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64504"
                           xFract="0.63543155"
                           y3="0.62362"
                           yFract="0.13904199"
                           z3="5.54929"
                           zFract="0.25008743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93796"
                           xFract="0.63696991"
                           y3="2.86039"
                           yFract="0.63775105"
                           z3="5.6349"
                           zFract="0.24665752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25025"
                           xFract="0.29422071"
                           y3="1.26792"
                           yFract="0.28269478"
                           z3="7.61907"
                           zFract="0.35062534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5197"
                           xFract="0.28638932"
                           y3="3.5482"
                           yFract="0.79110481"
                           z3="7.71122"
                           zFract="0.34749884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78514"
                           xFract="0.78421754"
                           y3="1.26856"
                           yFract="0.28283747"
                           z3="7.75392"
                           zFract="0.34966794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10503"
                           xFract="0.786392"
                           y3="3.54655"
                           yFract="0.79073693"
                           z3="7.79488"
                           zFract="0.34398613"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33851"
                           xFract="0.40823098"
                           y3="2.13574"
                           yFract="0.47618347"
                           z3="9.99511"
                           zFract="0.45806511"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87692"
                           xFract="-0.05483934"
                           y3="2.02025"
                           yFract="0.45043388"
                           z3="8.24296"
                           zFract="0.38274778"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.01466"
                           xFract="0.77299906"
                           y3="3.50983"
                           yFract="0.78254985"
                           z3="12.14632"
                           zFract="0.54947684"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34684"
                           xFract="0.61467068"
                           y3="3.77292"
                           yFract="0.84120826"
                           z3="12.34865"
                           zFract="0.56050423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05655"
                           xFract="0.13707695"
                           y3="0.60493"
                           yFract="0.13487488"
                           z3="5.40624"
                           zFract="0.25084301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37361"
                           xFract="0.14196063"
                           y3="2.8536"
                           yFract="0.63623716"
                           z3="5.49345"
                           zFract="0.24739901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64416"
                           xFract="0.63524365"
                           y3="0.62378"
                           yFract="0.13907766"
                           z3="5.5488"
                           zFract="0.2500666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93606"
                           xFract="0.63664034"
                           y3="2.86005"
                           yFract="0.63767525"
                           z3="5.63657"
                           zFract="0.24674231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2489"
                           xFract="0.29410299"
                           y3="1.26663"
                           yFract="0.28240716"
                           z3="7.61792"
                           zFract="0.35057717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51584"
                           xFract="0.28557754"
                           y3="3.54879"
                           yFract="0.79123635"
                           z3="7.71088"
                           zFract="0.34749296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78182"
                           xFract="0.78350461"
                           y3="1.2692"
                           yFract="0.28298017"
                           z3="7.75656"
                           zFract="0.34980092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10084"
                           xFract="0.78580074"
                           y3="3.54458"
                           yFract="0.7902977"
                           z3="7.79563"
                           zFract="0.34403688"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33599"
                           xFract="0.40789372"
                           y3="2.13439"
                           yFract="0.47588247"
                           z3="9.99698"
                           zFract="0.45816281"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87597"
                           xFract="-0.05470536"
                           y3="2.01739"
                           yFract="0.44979622"
                           z3="8.24191"
                           zFract="0.38270579"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.01647"
                           xFract="0.7734767"
                           y3="3.50868"
                           yFract="0.78229345"
                           z3="12.15804"
                           zFract="0.55002613"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.34993"
                           xFract="0.6153236"
                           y3="3.77242"
                           yFract="0.84109678"
                           z3="12.36001"
                           zFract="0.56103176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05641"
                           xFract="0.13716983"
                           y3="0.60385"
                           yFract="0.13463408"
                           z3="5.4083"
                           zFract="0.25094235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37633"
                           xFract="0.14281523"
                           y3="2.85064"
                           yFract="0.6355772"
                           z3="5.4957"
                           zFract="0.24750219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64239"
                           xFract="0.63486703"
                           y3="0.62409"
                           yFract="0.13914678"
                           z3="5.54782"
                           zFract="0.25002498"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93224"
                           xFract="0.63597735"
                           y3="2.85937"
                           yFract="0.63752363"
                           z3="5.6399"
                           zFract="0.24691147"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24622"
                           xFract="0.2938714"
                           y3="1.26405"
                           yFract="0.28183192"
                           z3="7.61561"
                           zFract="0.35048029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50812"
                           xFract="0.28395398"
                           y3="3.54997"
                           yFract="0.79149945"
                           z3="7.71021"
                           zFract="0.34748168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77516"
                           xFract="0.78207599"
                           y3="1.27047"
                           yFract="0.28326332"
                           z3="7.76184"
                           zFract="0.35006697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09245"
                           xFract="0.78461741"
                           y3="3.54063"
                           yFract="0.78941701"
                           z3="7.79713"
                           zFract="0.34413841"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33096"
                           xFract="0.40722114"
                           y3="2.13169"
                           yFract="0.47528048"
                           z3="10.00073"
                           zFract="0.45835864"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87407"
                           xFract="-0.0544363"
                           y3="2.01166"
                           yFract="0.44851866"
                           z3="8.23981"
                           zFract="0.38262183"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02007"
                           xFract="0.77442924"
                           y3="3.50637"
                           yFract="0.78177841"
                           z3="12.1815"
                           zFract="0.55112573"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.35611"
                           xFract="0.61663054"
                           y3="3.77141"
                           yFract="0.84087159"
                           z3="12.38273"
                           zFract="0.56208686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05612"
                           xFract="0.13735255"
                           y3="0.6017"
                           yFract="0.13415472"
                           z3="5.41244"
                           zFract="0.25114198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38177"
                           xFract="0.14452332"
                           y3="2.84473"
                           yFract="0.63425951"
                           z3="5.50021"
                           zFract="0.24770901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63885"
                           xFract="0.63411156"
                           y3="0.62473"
                           yFract="0.13928947"
                           z3="5.54586"
                           zFract="0.24994171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92461"
                           xFract="0.63465329"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.64657"
                           zFract="0.24725025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24084"
                           xFract="0.29340215"
                           y3="1.25891"
                           yFract="0.28068591"
                           z3="7.61101"
                           zFract="0.35028751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49268"
                           xFract="0.28070577"
                           y3="3.55234"
                           yFract="0.79202786"
                           z3="7.70886"
                           zFract="0.34745862"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76185"
                           xFract="0.77921957"
                           y3="1.27302"
                           yFract="0.28383187"
                           z3="7.77239"
                           zFract="0.35059855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07569"
                           xFract="0.78225349"
                           y3="3.53274"
                           yFract="0.78765786"
                           z3="7.80012"
                           zFract="0.34434092"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32089"
                           xFract="0.40587406"
                           y3="2.12629"
                           yFract="0.4740765"
                           z3="10.00821"
                           zFract="0.4587494"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87027"
                           xFract="-0.05389929"
                           y3="2.00021"
                           yFract="0.44596577"
                           z3="8.23561"
                           zFract="0.38245389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02728"
                           xFract="0.77633736"
                           y3="3.50174"
                           yFract="0.78074611"
                           z3="12.22841"
                           zFract="0.55332444"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36847"
                           xFract="0.61924333"
                           y3="3.7694"
                           yFract="0.84042344"
                           z3="12.42818"
                           zFract="0.5641975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05617"
                           xFract="0.13731557"
                           y3="0.60212"
                           yFract="0.13424836"
                           z3="5.41164"
                           zFract="0.25110341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38073"
                           xFract="0.14419564"
                           y3="2.84587"
                           yFract="0.63451368"
                           z3="5.49934"
                           zFract="0.24766909"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63953"
                           xFract="0.63425635"
                           y3="0.62461"
                           yFract="0.13926272"
                           z3="5.54623"
                           zFract="0.2499574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92608"
                           xFract="0.63490861"
                           y3="2.85827"
                           yFract="0.63727838"
                           z3="5.64529"
                           zFract="0.24718522"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24187"
                           xFract="0.29349133"
                           y3="1.2599"
                           yFract="0.28090664"
                           z3="7.6119"
                           zFract="0.35032485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49565"
                           xFract="0.28133104"
                           y3="3.55188"
                           yFract="0.7919253"
                           z3="7.70912"
                           zFract="0.34746308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76442"
                           xFract="0.77977085"
                           y3="1.27253"
                           yFract="0.28372262"
                           z3="7.77035"
                           zFract="0.35049576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07892"
                           xFract="0.78270913"
                           y3="3.53426"
                           yFract="0.78799675"
                           z3="7.79954"
                           zFract="0.34430172"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32283"
                           xFract="0.40613361"
                           y3="2.12733"
                           yFract="0.47430838"
                           z3="10.00677"
                           zFract="0.45867417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87101"
                           xFract="-0.05400056"
                           y3="2.00241"
                           yFract="0.44645628"
                           z3="8.23642"
                           zFract="0.38248627"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02589"
                           xFract="0.77596979"
                           y3="3.50263"
                           yFract="0.78094455"
                           z3="12.21937"
                           zFract="0.55290073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36609"
                           xFract="0.61873989"
                           y3="3.76979"
                           yFract="0.8405104"
                           z3="12.41943"
                           zFract="0.56379116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05596"
                           xFract="0.13720389"
                           y3="0.60276"
                           yFract="0.13439105"
                           z3="5.41078"
                           zFract="0.2510624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37929"
                           xFract="0.14381174"
                           y3="2.84682"
                           yFract="0.63472549"
                           z3="5.49891"
                           zFract="0.24765138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64023"
                           xFract="0.63448275"
                           y3="0.62379"
                           yFract="0.13907989"
                           z3="5.54579"
                           zFract="0.249936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92649"
                           xFract="0.63500009"
                           y3="2.85816"
                           yFract="0.63725385"
                           z3="5.64536"
                           zFract="0.24718752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24127"
                           xFract="0.29332869"
                           y3="1.26032"
                           yFract="0.28100029"
                           z3="7.61184"
                           zFract="0.35032305"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49574"
                           xFract="0.28143396"
                           y3="3.55111"
                           yFract="0.79175362"
                           z3="7.70984"
                           zFract="0.34749805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76452"
                           xFract="0.77983238"
                           y3="1.27215"
                           yFract="0.2836379"
                           z3="7.76965"
                           zFract="0.3504631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07998"
                           xFract="0.78287852"
                           y3="3.53458"
                           yFract="0.7880681"
                           z3="7.79923"
                           zFract="0.34428351"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32336"
                           xFract="0.40621386"
                           y3="2.12753"
                           yFract="0.47435297"
                           z3="10.00695"
                           zFract="0.45868079"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8709"
                           xFract="-0.05402627"
                           y3="2.00245"
                           yFract="0.4464652"
                           z3="8.23711"
                           zFract="0.38251906"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02438"
                           xFract="0.77561678"
                           y3="3.50318"
                           yFract="0.78106717"
                           z3="12.21972"
                           zFract="0.55292068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36743"
                           xFract="0.61906781"
                           y3="3.76917"
                           yFract="0.84037216"
                           z3="12.41894"
                           zFract="0.56376522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05555"
                           xFract="0.13698802"
                           y3="0.60399"
                           yFract="0.13466529"
                           z3="5.40914"
                           zFract="0.2509842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37655"
                           xFract="0.143081"
                           y3="2.84863"
                           yFract="0.63512905"
                           z3="5.49808"
                           zFract="0.24761713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64154"
                           xFract="0.63490927"
                           y3="0.62223"
                           yFract="0.13873207"
                           z3="5.54495"
                           zFract="0.24989522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92726"
                           xFract="0.63517117"
                           y3="2.85796"
                           yFract="0.63720926"
                           z3="5.6455"
                           zFract="0.24719224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24011"
                           xFract="0.29301335"
                           y3="1.26114"
                           yFract="0.28118311"
                           z3="7.61173"
                           zFract="0.35031984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49591"
                           xFract="0.28162898"
                           y3="3.54965"
                           yFract="0.7914281"
                           z3="7.71122"
                           zFract="0.34756507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76471"
                           xFract="0.7799513"
                           y3="1.27141"
                           yFract="0.28347291"
                           z3="7.76832"
                           zFract="0.35040108"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0820"
                           xFract="0.7832013"
                           y3="3.53519"
                           yFract="0.78820411"
                           z3="7.79862"
                           zFract="0.3442479"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32437"
                           xFract="0.40636803"
                           y3="2.1279"
                           yFract="0.47443547"
                           z3="10.00728"
                           zFract="0.45869282"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87071"
                           xFract="-0.05407189"
                           y3="2.00253"
                           yFract="0.44648304"
                           z3="8.23843"
                           zFract="0.38258171"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02148"
                           xFract="0.77493951"
                           y3="3.50423"
                           yFract="0.78130128"
                           z3="12.22039"
                           zFract="0.55295888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36997"
                           xFract="0.61968992"
                           y3="3.76799"
                           yFract="0.84010907"
                           z3="12.4180"
                           zFract="0.56371554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05534"
                           xFract="0.13686523"
                           y3="0.60473"
                           yFract="0.13483028"
                           z3="5.40809"
                           zFract="0.25093407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37486"
                           xFract="0.14262877"
                           y3="2.84976"
                           yFract="0.63538099"
                           z3="5.49755"
                           zFract="0.24759513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64232"
                           xFract="0.63516225"
                           y3="0.62131"
                           yFract="0.13852695"
                           z3="5.54434"
                           zFract="0.24986575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92758"
                           xFract="0.63524636"
                           y3="2.85784"
                           yFract="0.63718251"
                           z3="5.64565"
                           zFract="0.24719859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2393"
                           xFract="0.29280678"
                           y3="1.26159"
                           yFract="0.28128344"
                           z3="7.61156"
                           zFract="0.35031341"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49598"
                           xFract="0.28174802"
                           y3="3.5487"
                           yFract="0.79121629"
                           z3="7.7121"
                           zFract="0.34760794"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7648"
                           xFract="0.78001979"
                           y3="1.27095"
                           yFract="0.28337034"
                           z3="7.76747"
                           zFract="0.35036151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08323"
                           xFract="0.78340355"
                           y3="3.53551"
                           yFract="0.78827545"
                           z3="7.79829"
                           zFract="0.34422825"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32503"
                           xFract="0.40646897"
                           y3="2.12814"
                           yFract="0.47448898"
                           z3="10.00758"
                           zFract="0.45870466"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87048"
                           xFract="-0.05411525"
                           y3="2.00252"
                           yFract="0.44648081"
                           z3="8.23932"
                           zFract="0.38262435"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02178"
                           xFract="0.77502305"
                           y3="3.5040"
                           yFract="0.78125"
                           z3="12.22053"
                           zFract="0.552965"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36957"
                           xFract="0.6196037"
                           y3="3.76807"
                           yFract="0.84012691"
                           z3="12.4184"
                           zFract="0.56373542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0547"
                           xFract="0.13649272"
                           y3="0.60697"
                           yFract="0.13532971"
                           z3="5.40494"
                           zFract="0.25078365"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36978"
                           xFract="0.14126794"
                           y3="2.85317"
                           yFract="0.63614128"
                           z3="5.49593"
                           zFract="0.24752771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64465"
                           xFract="0.63591924"
                           y3="0.61855"
                           yFract="0.13791158"
                           z3="5.54248"
                           zFract="0.24977593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92853"
                           xFract="0.63547"
                           y3="2.85748"
                           yFract="0.63710224"
                           z3="5.64611"
                           zFract="0.24721813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23687"
                           xFract="0.29218483"
                           y3="1.26296"
                           yFract="0.2815889"
                           z3="7.61106"
                           zFract="0.35029456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49621"
                           xFract="0.28211123"
                           y3="3.54583"
                           yFract="0.79057639"
                           z3="7.71473"
                           zFract="0.34773608"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76508"
                           xFract="0.78022608"
                           y3="1.26958"
                           yFract="0.28306489"
                           z3="7.7649"
                           zFract="0.35024182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08689"
                           xFract="0.7840023"
                           y3="3.53649"
                           yFract="0.78849395"
                           z3="7.79729"
                           zFract="0.34416891"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32701"
                           xFract="0.40677513"
                           y3="2.12883"
                           yFract="0.47464282"
                           z3="10.00849"
                           zFract="0.4587407"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86981"
                           xFract="-0.05423922"
                           y3="2.00247"
                           yFract="0.44646966"
                           z3="8.24199"
                           zFract="0.38275226"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02269"
                           xFract="0.77527339"
                           y3="3.50333"
                           yFract="0.78110062"
                           z3="12.22097"
                           zFract="0.55298424"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36835"
                           xFract="0.61934229"
                           y3="3.7683"
                           yFract="0.84017819"
                           z3="12.41959"
                           zFract="0.56379467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05343"
                           xFract="0.13574964"
                           y3="0.61145"
                           yFract="0.13632857"
                           z3="5.39863"
                           zFract="0.25048232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35962"
                           xFract="0.13854627"
                           y3="2.85999"
                           yFract="0.63766187"
                           z3="5.4927"
                           zFract="0.24739334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64931"
                           xFract="0.63743321"
                           y3="0.61303"
                           yFract="0.13668085"
                           z3="5.53878"
                           zFract="0.24959725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93044"
                           xFract="0.63591812"
                           y3="2.85677"
                           yFract="0.63694394"
                           z3="5.64702"
                           zFract="0.24725672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23201"
                           xFract="0.29094095"
                           y3="1.2657"
                           yFract="0.28219981"
                           z3="7.61006"
                           zFract="0.35025686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49666"
                           xFract="0.28283351"
                           y3="3.54011"
                           yFract="0.78930107"
                           z3="7.71999"
                           zFract="0.34799234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76563"
                           xFract="0.78063783"
                           y3="1.26683"
                           yFract="0.28245175"
                           z3="7.75978"
                           zFract="0.35000342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09422"
                           xFract="0.78520283"
                           y3="3.53844"
                           yFract="0.78892872"
                           z3="7.79529"
                           zFract="0.3440502"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33097"
                           xFract="0.40738523"
                           y3="2.13023"
                           yFract="0.47495496"
                           z3="10.0103"
                           zFract="0.45881227"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86846"
                           xFract="-0.05449133"
                           y3="2.00239"
                           yFract="0.44645182"
                           z3="8.24734"
                           zFract="0.38300854"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0245"
                           xFract="0.77577436"
                           y3="3.50197"
                           yFract="0.78079739"
                           z3="12.22184"
                           zFract="0.55302231"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36592"
                           xFract="0.61882142"
                           y3="3.76876"
                           yFract="0.84028075"
                           z3="12.42197"
                           zFract="0.56391313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05414"
                           xFract="0.13616345"
                           y3="0.60896"
                           yFract="0.1357734"
                           z3="5.40214"
                           zFract="0.25064992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36527"
                           xFract="0.14006062"
                           y3="2.85619"
                           yFract="0.63681462"
                           z3="5.4945"
                           zFract="0.24746826"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64672"
                           xFract="0.63659153"
                           y3="0.6161"
                           yFract="0.13736533"
                           z3="5.54084"
                           zFract="0.24969673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92938"
                           xFract="0.63566876"
                           y3="2.85717"
                           yFract="0.63703312"
                           z3="5.64651"
                           zFract="0.24723506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23472"
                           xFract="0.29163368"
                           y3="1.26418"
                           yFract="0.28186091"
                           z3="7.61061"
                           zFract="0.35027751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49641"
                           xFract="0.282432"
                           y3="3.54329"
                           yFract="0.79001008"
                           z3="7.71706"
                           zFract="0.3478496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76532"
                           xFract="0.78040797"
                           y3="1.26836"
                           yFract="0.28279288"
                           z3="7.76263"
                           zFract="0.35013614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09014"
                           xFract="0.7845351"
                           y3="3.53735"
                           yFract="0.7886857"
                           z3="7.7964"
                           zFract="0.34411613"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32876"
                           xFract="0.4070446"
                           y3="2.12945"
                           yFract="0.47478105"
                           z3="10.00929"
                           zFract="0.45877233"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86921"
                           xFract="-0.05435189"
                           y3="2.00244"
                           yFract="0.44646297"
                           z3="8.24436"
                           zFract="0.38286579"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02349"
                           xFract="0.7754958"
                           y3="3.50272"
                           yFract="0.78096461"
                           z3="12.22135"
                           zFract="0.55300087"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36727"
                           xFract="0.61911129"
                           y3="3.7685"
                           yFract="0.84022278"
                           z3="12.42065"
                           zFract="0.56384743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05451"
                           xFract="0.13623276"
                           y3="0.60898"
                           yFract="0.13577786"
                           z3="5.40186"
                           zFract="0.25063562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3652"
                           xFract="0.14001821"
                           y3="2.85645"
                           yFract="0.63687259"
                           z3="5.49421"
                           zFract="0.24745435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64644"
                           xFract="0.63649964"
                           y3="0.61644"
                           yFract="0.13744114"
                           z3="5.5403"
                           zFract="0.24967151"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92844"
                           xFract="0.63547482"
                           y3="2.85728"
                           yFract="0.63705765"
                           z3="5.64673"
                           zFract="0.24724796"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23432"
                           xFract="0.29156523"
                           y3="1.2641"
                           yFract="0.28184307"
                           z3="7.61003"
                           zFract="0.35025145"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49682"
                           xFract="0.28255236"
                           y3="3.54292"
                           yFract="0.78992758"
                           z3="7.71724"
                           zFract="0.34785752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76569"
                           xFract="0.78049505"
                           y3="1.26822"
                           yFract="0.28276167"
                           z3="7.76199"
                           zFract="0.35010513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09047"
                           xFract="0.78461001"
                           y3="3.53725"
                           yFract="0.7886634"
                           z3="7.79662"
                           zFract="0.34412572"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.32942"
                           xFract="0.40716331"
                           y3="2.12953"
                           yFract="0.47479889"
                           z3="10.00966"
                           zFract="0.45878774"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86861"
                           xFract="-0.05446789"
                           y3="2.00244"
                           yFract="0.44646297"
                           z3="8.24502"
                           zFract="0.38289864"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02351"
                           xFract="0.77551633"
                           y3="3.50257"
                           yFract="0.78093117"
                           z3="12.22208"
                           zFract="0.55303548"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36728"
                           xFract="0.61912322"
                           y3="3.76841"
                           yFract="0.84020271"
                           z3="12.42143"
                           zFract="0.56388433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05564"
                           xFract="0.13644456"
                           y3="0.60904"
                           yFract="0.13579124"
                           z3="5.40102"
                           zFract="0.25059265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3650"
                           xFract="0.13989624"
                           y3="2.8572"
                           yFract="0.63703981"
                           z3="5.49334"
                           zFract="0.24741266"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64559"
                           xFract="0.63622202"
                           y3="0.61746"
                           yFract="0.13766856"
                           z3="5.53868"
                           zFract="0.24959587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92563"
                           xFract="0.63489158"
                           y3="2.85764"
                           yFract="0.63713791"
                           z3="5.64737"
                           zFract="0.24728564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23314"
                           xFract="0.29136154"
                           y3="1.26388"
                           yFract="0.28179402"
                           z3="7.60829"
                           zFract="0.35017319"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49804"
                           xFract="0.28291261"
                           y3="3.5418"
                           yFract="0.78967787"
                           z3="7.71776"
                           zFract="0.34788039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76678"
                           xFract="0.78075021"
                           y3="1.26782"
                           yFract="0.28267248"
                           z3="7.76009"
                           zFract="0.35001306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09147"
                           xFract="0.78483554"
                           y3="3.53696"
                           yFract="0.78859874"
                           z3="7.79725"
                           zFract="0.34415302"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3314"
                           xFract="0.40752278"
                           y3="2.12974"
                           yFract="0.47484571"
                           z3="10.01075"
                           zFract="0.45883307"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8668"
                           xFract="-0.05481781"
                           y3="2.00244"
                           yFract="0.44646297"
                           z3="8.2470"
                           zFract="0.38299721"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02355"
                           xFract="0.77557515"
                           y3="3.50211"
                           yFract="0.78082861"
                           z3="12.22427"
                           zFract="0.55313939"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36729"
                           xFract="0.61915291"
                           y3="3.76816"
                           yFract="0.84014697"
                           z3="12.42378"
                           zFract="0.56399552"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05789"
                           xFract="0.13686622"
                           y3="0.60916"
                           yFract="0.13581799"
                           z3="5.39934"
                           zFract="0.25050675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3646"
                           xFract="0.13965121"
                           y3="2.85871"
                           yFract="0.63737648"
                           z3="5.4916"
                           zFract="0.24732925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64391"
                           xFract="0.63567177"
                           y3="0.61949"
                           yFract="0.13812117"
                           z3="5.53544"
                           zFract="0.24944457"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92001"
                           xFract="0.63372622"
                           y3="2.85835"
                           yFract="0.63729622"
                           z3="5.64865"
                           zFract="0.24736103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23079"
                           xFract="0.29095719"
                           y3="1.26343"
                           yFract="0.28169369"
                           z3="7.6048"
                           zFract="0.35001617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5005"
                           xFract="0.28363698"
                           y3="3.53956"
                           yFract="0.78917844"
                           z3="7.71881"
                           zFract="0.34792654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76897"
                           xFract="0.78126467"
                           y3="1.2670"
                           yFract="0.28248965"
                           z3="7.75627"
                           zFract="0.349828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09346"
                           xFract="0.7852858"
                           y3="3.53637"
                           yFract="0.7884672"
                           z3="7.79852"
                           zFract="0.34420814"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33534"
                           xFract="0.40823563"
                           y3="2.13018"
                           yFract="0.47494381"
                           z3="10.01294"
                           zFract="0.45892422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8632"
                           xFract="-0.05551602"
                           y3="2.00246"
                           yFract="0.44646743"
                           z3="8.25094"
                           zFract="0.38319334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02364"
                           xFract="0.77569584"
                           y3="3.50118"
                           yFract="0.78062125"
                           z3="12.22865"
                           zFract="0.5533472"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36732"
                           xFract="0.61921536"
                           y3="3.76765"
                           yFract="0.84003327"
                           z3="12.42849"
                           zFract="0.56421836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05896"
                           xFract="0.13706642"
                           y3="0.60922"
                           yFract="0.13583137"
                           z3="5.39854"
                           zFract="0.25046584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36441"
                           xFract="0.13953451"
                           y3="2.85943"
                           yFract="0.63753701"
                           z3="5.49078"
                           zFract="0.24728993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6431"
                           xFract="0.63540745"
                           y3="0.62046"
                           yFract="0.13833744"
                           z3="5.53389"
                           zFract="0.2493722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91734"
                           xFract="0.63317227"
                           y3="2.85869"
                           yFract="0.63737202"
                           z3="5.64925"
                           zFract="0.24739645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22967"
                           xFract="0.29076399"
                           y3="1.26322"
                           yFract="0.28164687"
                           z3="7.60314"
                           zFract="0.34994148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50166"
                           xFract="0.28397896"
                           y3="3.5385"
                           yFract="0.7889421"
                           z3="7.71931"
                           zFract="0.34794854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77001"
                           xFract="0.78150904"
                           y3="1.26661"
                           yFract="0.2824027"
                           z3="7.75446"
                           zFract="0.34974031"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0944"
                           xFract="0.78549862"
                           y3="3.53609"
                           yFract="0.78840477"
                           z3="7.79913"
                           zFract="0.34423466"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33722"
                           xFract="0.40857576"
                           y3="2.13039"
                           yFract="0.47499064"
                           z3="10.01398"
                           zFract="0.45896748"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86148"
                           xFract="-0.05584854"
                           y3="2.00246"
                           yFract="0.44646743"
                           z3="8.25282"
                           zFract="0.38328694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02368"
                           xFract="0.77575244"
                           y3="3.50074"
                           yFract="0.78052315"
                           z3="12.23073"
                           zFract="0.55344589"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36734"
                           xFract="0.61924699"
                           y3="3.7674"
                           yFract="0.83997753"
                           z3="12.43073"
                           zFract="0.56432433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05819"
                           xFract="0.13690978"
                           y3="0.60929"
                           yFract="0.13584698"
                           z3="5.39824"
                           zFract="0.2504538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3635"
                           xFract="0.13927084"
                           y3="2.86022"
                           yFract="0.63771315"
                           z3="5.49116"
                           zFract="0.24730915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64231"
                           xFract="0.63524472"
                           y3="0.62055"
                           yFract="0.1383575"
                           z3="5.53422"
                           zFract="0.24938989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91665"
                           xFract="0.6329689"
                           y3="2.85932"
                           yFract="0.63751249"
                           z3="5.64947"
                           zFract="0.24740776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22998"
                           xFract="0.29077172"
                           y3="1.26369"
                           yFract="0.28175166"
                           z3="7.60282"
                           zFract="0.34992471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50215"
                           xFract="0.28414811"
                           y3="3.53783"
                           yFract="0.78879272"
                           z3="7.71963"
                           zFract="0.34796333"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77035"
                           xFract="0.78164475"
                           y3="1.26598"
                           yFract="0.28226224"
                           z3="7.75313"
                           zFract="0.34967768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09447"
                           xFract="0.78552548"
                           y3="3.53597"
                           yFract="0.78837801"
                           z3="7.79909"
                           zFract="0.34423277"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33883"
                           xFract="0.40891812"
                           y3="2.13011"
                           yFract="0.47492821"
                           z3="10.01369"
                           zFract="0.45894963"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86133"
                           xFract="-0.0558209"
                           y3="2.00195"
                           yFract="0.44635372"
                           z3="8.25391"
                           zFract="0.38333962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0224"
                           xFract="0.77551609"
                           y3="3.50064"
                           yFract="0.78050086"
                           z3="12.2346"
                           zFract="0.55363222"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36888"
                           xFract="0.61964911"
                           y3="3.76646"
                           yFract="0.83976794"
                           z3="12.43395"
                           zFract="0.56447328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05806"
                           xFract="0.13688354"
                           y3="0.6093"
                           yFract="0.13584921"
                           z3="5.39819"
                           zFract="0.2504518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36335"
                           xFract="0.1392274"
                           y3="2.86035"
                           yFract="0.63774213"
                           z3="5.49122"
                           zFract="0.2473122"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64218"
                           xFract="0.63521848"
                           y3="0.62056"
                           yFract="0.13835973"
                           z3="5.53428"
                           zFract="0.24939308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91654"
                           xFract="0.63293542"
                           y3="2.85943"
                           yFract="0.63753701"
                           z3="5.64951"
                           zFract="0.24740978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23003"
                           xFract="0.29077361"
                           y3="1.26376"
                           yFract="0.28176727"
                           z3="7.60277"
                           zFract="0.34992209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50223"
                           xFract="0.28417579"
                           y3="3.53772"
                           yFract="0.78876819"
                           z3="7.71968"
                           zFract="0.34796564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77041"
                           xFract="0.78166745"
                           y3="1.26588"
                           yFract="0.28223994"
                           z3="7.75291"
                           zFract="0.3496673"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09448"
                           xFract="0.78552964"
                           y3="3.53595"
                           yFract="0.78837356"
                           z3="7.79908"
                           zFract="0.34423231"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3391"
                           xFract="0.40897587"
                           y3="2.13006"
                           yFract="0.47491706"
                           z3="10.01365"
                           zFract="0.45894705"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8613"
                           xFract="-0.05581671"
                           y3="2.00186"
                           yFract="0.44633365"
                           z3="8.25409"
                           zFract="0.38334834"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02219"
                           xFract="0.77547771"
                           y3="3.50062"
                           yFract="0.7804964"
                           z3="12.23523"
                           zFract="0.55366256"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36914"
                           xFract="0.61971604"
                           y3="3.76631"
                           yFract="0.8397345"
                           z3="12.43447"
                           zFract="0.5644973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05775"
                           xFract="0.13682027"
                           y3="0.60933"
                           yFract="0.1358559"
                           z3="5.39812"
                           zFract="0.25044935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.13914691"
                           y3="2.86057"
                           yFract="0.63779119"
                           z3="5.49138"
                           zFract="0.24732021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64194"
                           xFract="0.63517208"
                           y3="0.62056"
                           yFract="0.13835973"
                           z3="5.53444"
                           zFract="0.24940131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91642"
                           xFract="0.63289111"
                           y3="2.85962"
                           yFract="0.63757937"
                           z3="5.64954"
                           zFract="0.24741123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23017"
                           xFract="0.29078291"
                           y3="1.26392"
                           yFract="0.28180294"
                           z3="7.60275"
                           zFract="0.34992048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50235"
                           xFract="0.28421565"
                           y3="3.53757"
                           yFract="0.78873475"
                           z3="7.71976"
                           zFract="0.34796932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7705"
                           xFract="0.78170595"
                           y3="1.26569"
                           yFract="0.28219758"
                           z3="7.75257"
                           zFract="0.34965132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09445"
                           xFract="0.78552939"
                           y3="3.5359"
                           yFract="0.78836241"
                           z3="7.79906"
                           zFract="0.34423153"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.33955"
                           xFract="0.40907509"
                           y3="2.12995"
                           yFract="0.47489253"
                           z3="10.01351"
                           zFract="0.45893933"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86134"
                           xFract="-0.05578898"
                           y3="2.00168"
                           yFract="0.44629352"
                           z3="8.25435"
                           zFract="0.38336079"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02229"
                           xFract="0.7755237"
                           y3="3.50038"
                           yFract="0.78044289"
                           z3="12.23632"
                           zFract="0.55371407"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36913"
                           xFract="0.61972521"
                           y3="3.76621"
                           yFract="0.8397122"
                           z3="12.43567"
                           zFract="0.56455407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05682"
                           xFract="0.13663048"
                           y3="0.60942"
                           yFract="0.13587596"
                           z3="5.39793"
                           zFract="0.25044292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36219"
                           xFract="0.13890541"
                           y3="2.86123"
                           yFract="0.63793834"
                           z3="5.49187"
                           zFract="0.24734472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64122"
                           xFract="0.63503177"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.53494"
                           zFract="0.24942695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91608"
                           xFract="0.63276097"
                           y3="2.8602"
                           yFract="0.63770869"
                           z3="5.64963"
                           zFract="0.24741548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23057"
                           xFract="0.29080471"
                           y3="1.26442"
                           yFract="0.28191442"
                           z3="7.6027"
                           zFract="0.34991613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50269"
                           xFract="0.28433358"
                           y3="3.5371"
                           yFract="0.78862996"
                           z3="7.72001"
                           zFract="0.34798091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77077"
                           xFract="0.78182257"
                           y3="1.26511"
                           yFract="0.28206826"
                           z3="7.75154"
                           zFract="0.34960295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09438"
                           xFract="0.78553252"
                           y3="3.53575"
                           yFract="0.78832896"
                           z3="7.79899"
                           zFract="0.34422869"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34092"
                           xFract="0.40937771"
                           y3="2.12961"
                           yFract="0.47481673"
                           z3="10.01309"
                           zFract="0.45891614"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86144"
                           xFract="-0.05570856"
                           y3="2.00113"
                           yFract="0.44617089"
                           z3="8.25513"
                           zFract="0.38339819"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02258"
                           xFract="0.77566084"
                           y3="3.49965"
                           yFract="0.78028013"
                           z3="12.23959"
                           zFract="0.55386863"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36911"
                           xFract="0.61975244"
                           y3="3.76593"
                           yFract="0.83964978"
                           z3="12.43924"
                           zFract="0.56472292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05496"
                           xFract="0.1362509"
                           y3="0.6096"
                           yFract="0.1359161"
                           z3="5.39754"
                           zFract="0.2504296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36045"
                           xFract="0.1384213"
                           y3="2.86256"
                           yFract="0.63823487"
                           z3="5.49284"
                           zFract="0.24739326"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63978"
                           xFract="0.63475338"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.53594"
                           zFract="0.24947825"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9154"
                           xFract="0.63250178"
                           y3="2.86135"
                           yFract="0.63796509"
                           z3="5.64983"
                           zFract="0.24742495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23138"
                           xFract="0.29085247"
                           y3="1.2654"
                           yFract="0.28213292"
                           z3="7.6026"
                           zFract="0.34990744"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50338"
                           xFract="0.28457249"
                           y3="3.53615"
                           yFract="0.78841815"
                           z3="7.72051"
                           zFract="0.34800408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77131"
                           xFract="0.78205358"
                           y3="1.26397"
                           yFract="0.28181409"
                           z3="7.74947"
                           zFract="0.34950569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09423"
                           xFract="0.78553573"
                           y3="3.53546"
                           yFract="0.78826431"
                           z3="7.79886"
                           zFract="0.34422347"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34366"
                           xFract="0.40998184"
                           y3="2.12894"
                           yFract="0.47466734"
                           z3="10.01225"
                           zFract="0.45886975"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86166"
                           xFract="-0.05554275"
                           y3="2.00002"
                           yFract="0.44592341"
                           z3="8.2567"
                           zFract="0.38347344"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02317"
                           xFract="0.77593483"
                           y3="3.49821"
                           yFract="0.77995906"
                           z3="12.24613"
                           zFract="0.55417769"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36906"
                           xFract="0.61980608"
                           y3="3.76536"
                           yFract="0.83952269"
                           z3="12.4464"
                           zFract="0.56506161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05123"
                           xFract="0.1354898"
                           y3="0.60996"
                           yFract="0.13599636"
                           z3="5.39676"
                           zFract="0.25040299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35697"
                           xFract="0.13745309"
                           y3="2.86522"
                           yFract="0.63882795"
                           z3="5.49478"
                           zFract="0.24749033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63689"
                           xFract="0.63419355"
                           y3="0.62058"
                           yFract="0.13836419"
                           z3="5.53794"
                           zFract="0.24958088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91403"
                           xFract="0.63198148"
                           y3="2.86365"
                           yFract="0.6384779"
                           z3="5.65021"
                           zFract="0.24744298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23299"
                           xFract="0.29094604"
                           y3="1.26736"
                           yFract="0.28256992"
                           z3="7.60239"
                           zFract="0.34988962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50475"
                           xFract="0.28504614"
                           y3="3.53427"
                           yFract="0.78799898"
                           z3="7.72152"
                           zFract="0.34805089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77238"
                           xFract="0.78251477"
                           y3="1.26168"
                           yFract="0.28130351"
                           z3="7.74534"
                           zFract="0.3493117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09394"
                           xFract="0.7855463"
                           y3="3.53486"
                           yFract="0.78813053"
                           z3="7.79859"
                           zFract="0.34421258"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34913"
                           xFract="0.41118929"
                           y3="2.12759"
                           yFract="0.47436635"
                           z3="10.01057"
                           zFract="0.45877701"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8621"
                           xFract="-0.05521224"
                           y3="1.99781"
                           yFract="0.44543067"
                           z3="8.25983"
                           zFract="0.38362344"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02435"
                           xFract="0.77648393"
                           y3="3.49532"
                           yFract="0.77931471"
                           z3="12.25921"
                           zFract="0.55479583"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36896"
                           xFract="0.61991225"
                           y3="3.76423"
                           yFract="0.83927074"
                           z3="12.4607"
                           zFract="0.56573802"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04987"
                           xFract="0.13521243"
                           y3="0.61009"
                           yFract="0.13602535"
                           z3="5.39647"
                           zFract="0.25039302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35569"
                           xFract="0.1370979"
                           y3="2.86619"
                           yFract="0.63904422"
                           z3="5.49549"
                           zFract="0.24752588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63584"
                           xFract="0.63398944"
                           y3="0.62059"
                           yFract="0.13836642"
                           z3="5.53866"
                           zFract="0.24961784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91353"
                           xFract="0.63179152"
                           y3="2.86449"
                           yFract="0.63866519"
                           z3="5.65035"
                           zFract="0.24744962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23357"
                           xFract="0.29097932"
                           y3="1.26807"
                           yFract="0.28272822"
                           z3="7.60231"
                           zFract="0.34988299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50525"
                           xFract="0.28521833"
                           y3="3.53359"
                           yFract="0.78784737"
                           z3="7.72188"
                           zFract="0.34806755"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77278"
                           xFract="0.7826854"
                           y3="1.26084"
                           yFract="0.28111622"
                           z3="7.74383"
                           zFract="0.34924076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09383"
                           xFract="0.78554835"
                           y3="3.53465"
                           yFract="0.78808371"
                           z3="7.79849"
                           zFract="0.34420853"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35113"
                           xFract="0.41163037"
                           y3="2.1271"
                           yFract="0.4742571"
                           z3="10.00996"
                           zFract="0.4587433"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86226"
                           xFract="-0.05509135"
                           y3="1.9970"
                           yFract="0.44525007"
                           z3="8.26097"
                           zFract="0.38367808"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02478"
                           xFract="0.77668479"
                           y3="3.49426"
                           yFract="0.77907837"
                           z3="12.2640"
                           zFract="0.5550222"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36893"
                           xFract="0.6199531"
                           y3="3.76381"
                           yFract="0.8391771"
                           z3="12.46593"
                           zFract="0.5659854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0488"
                           xFract="0.13497558"
                           y3="0.61036"
                           yFract="0.13608555"
                           z3="5.39631"
                           zFract="0.25038811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35486"
                           xFract="0.13689301"
                           y3="2.86659"
                           yFract="0.6391334"
                           z3="5.49583"
                           zFract="0.24754364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63481"
                           xFract="0.63375477"
                           y3="0.62091"
                           yFract="0.13843777"
                           z3="5.53898"
                           zFract="0.24963536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91305"
                           xFract="0.63163875"
                           y3="2.86503"
                           yFract="0.63878558"
                           z3="5.65021"
                           zFract="0.24744351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23372"
                           xFract="0.29095834"
                           y3="1.26852"
                           yFract="0.28282855"
                           z3="7.60247"
                           zFract="0.34988935"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50561"
                           xFract="0.28530681"
                           y3="3.53342"
                           yFract="0.78780947"
                           z3="7.7220"
                           zFract="0.34807246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77353"
                           xFract="0.78288592"
                           y3="1.26034"
                           yFract="0.28100474"
                           z3="7.74313"
                           zFract="0.34920642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09358"
                           xFract="0.78556"
                           y3="3.53411"
                           yFract="0.78796331"
                           z3="7.79883"
                           zFract="0.34422619"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35277"
                           xFract="0.41200851"
                           y3="2.12655"
                           yFract="0.47413447"
                           z3="10.00962"
                           zFract="0.45872345"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86257"
                           xFract="-0.05493923"
                           y3="1.99617"
                           yFract="0.44506501"
                           z3="8.26142"
                           zFract="0.38369979"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02444"
                           xFract="0.77669791"
                           y3="3.49355"
                           yFract="0.77892007"
                           z3="12.26893"
                           zFract="0.55525682"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.36971"
                           xFract="0.62018386"
                           y3="3.76309"
                           yFract="0.83901657"
                           z3="12.47082"
                           zFract="0.56621492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0456"
                           xFract="0.13426475"
                           y3="0.61119"
                           yFract="0.1362706"
                           z3="5.39582"
                           zFract="0.25037286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35238"
                           xFract="0.13628139"
                           y3="2.86778"
                           yFract="0.63939872"
                           z3="5.49685"
                           zFract="0.2475969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63174"
                           xFract="0.63305352"
                           y3="0.62188"
                           yFract="0.13865404"
                           z3="5.53991"
                           zFract="0.24968645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91162"
                           xFract="0.6311857"
                           y3="2.86662"
                           yFract="0.63914009"
                           z3="5.64977"
                           zFract="0.24742423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23414"
                           xFract="0.29089072"
                           y3="1.26986"
                           yFract="0.28312732"
                           z3="7.60297"
                           zFract="0.34990948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50668"
                           xFract="0.28556809"
                           y3="3.53293"
                           yFract="0.78770022"
                           z3="7.72236"
                           zFract="0.34808716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77577"
                           xFract="0.78348557"
                           y3="1.25884"
                           yFract="0.28067031"
                           z3="7.74102"
                           zFract="0.34910298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09283"
                           xFract="0.78559492"
                           y3="3.53249"
                           yFract="0.78760212"
                           z3="7.79988"
                           zFract="0.34428057"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35769"
                           xFract="0.41314294"
                           y3="2.1249"
                           yFract="0.47376659"
                           z3="10.00859"
                           zFract="0.45866345"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86352"
                           xFract="-0.05448125"
                           y3="1.9937"
                           yFract="0.44451431"
                           z3="8.26279"
                           zFract="0.38376577"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02341"
                           xFract="0.77673534"
                           y3="3.49142"
                           yFract="0.77844517"
                           z3="12.28374"
                           zFract="0.55596163"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37205"
                           xFract="0.62087836"
                           y3="3.76091"
                           yFract="0.83853052"
                           z3="12.48547"
                           zFract="0.56690255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04455"
                           xFract="0.13399734"
                           y3="0.61177"
                           yFract="0.13639992"
                           z3="5.39572"
                           zFract="0.2503702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35177"
                           xFract="0.1361779"
                           y3="2.86765"
                           yFract="0.63936974"
                           z3="5.49679"
                           zFract="0.24759604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63028"
                           xFract="0.63267797"
                           y3="0.62272"
                           yFract="0.13884132"
                           z3="5.53981"
                           zFract="0.24968454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91082"
                           xFract="0.63099439"
                           y3="2.86695"
                           yFract="0.63921367"
                           z3="5.64926"
                           zFract="0.24740194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23401"
                           xFract="0.29085226"
                           y3="1.26998"
                           yFract="0.28315407"
                           z3="7.60344"
                           zFract="0.34993181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50703"
                           xFract="0.28559244"
                           y3="3.53332"
                           yFract="0.78778717"
                           z3="7.72218"
                           zFract="0.34807701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77706"
                           xFract="0.78376829"
                           y3="1.25854"
                           yFract="0.28060342"
                           z3="7.74102"
                           zFract="0.34909976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09237"
                           xFract="0.78561483"
                           y3="3.53151"
                           yFract="0.78738362"
                           z3="7.80092"
                           zFract="0.34433257"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3596"
                           xFract="0.41360993"
                           y3="2.12402"
                           yFract="0.47357038"
                           z3="10.00853"
                           zFract="0.45865658"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86416"
                           xFract="-0.05422535"
                           y3="1.99251"
                           yFract="0.44424898"
                           z3="8.26269"
                           zFract="0.38376119"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0243"
                           xFract="0.77708844"
                           y3="3.48979"
                           yFract="0.77808175"
                           z3="12.29067"
                           zFract="0.55628853"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37187"
                           xFract="0.62089909"
                           y3="3.76041"
                           yFract="0.83841904"
                           z3="12.49318"
                           zFract="0.56726743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04299"
                           xFract="0.13359912"
                           y3="0.61264"
                           yFract="0.13659389"
                           z3="5.39557"
                           zFract="0.25036618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35086"
                           xFract="0.13602307"
                           y3="2.86746"
                           yFract="0.63932738"
                           z3="5.49669"
                           zFract="0.24759427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6281"
                           xFract="0.63211657"
                           y3="0.62398"
                           yFract="0.13912225"
                           z3="5.53967"
                           zFract="0.24968213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90962"
                           xFract="0.63070908"
                           y3="2.86743"
                           yFract="0.63932069"
                           z3="5.64848"
                           zFract="0.24736783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2338"
                           xFract="0.29079278"
                           y3="1.27015"
                           yFract="0.28319198"
                           z3="7.60416"
                           zFract="0.34996608"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50754"
                           xFract="0.28562551"
                           y3="3.53391"
                           yFract="0.78791872"
                           z3="7.72192"
                           zFract="0.3480623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77898"
                           xFract="0.78418835"
                           y3="1.2581"
                           yFract="0.28050532"
                           z3="7.74102"
                           zFract="0.34909495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09167"
                           xFract="0.78564165"
                           y3="3.53005"
                           yFract="0.78705809"
                           z3="7.80248"
                           zFract="0.34441058"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36245"
                           xFract="0.41430752"
                           y3="2.1227"
                           yFract="0.47327608"
                           z3="10.00844"
                           zFract="0.45864631"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86512"
                           xFract="-0.05384096"
                           y3="1.99072"
                           yFract="0.44384989"
                           z3="8.26253"
                           zFract="0.38375387"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02564"
                           xFract="0.77761849"
                           y3="3.48735"
                           yFract="0.77753772"
                           z3="12.30101"
                           zFract="0.55677627"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37162"
                           xFract="0.62093517"
                           y3="3.75965"
                           yFract="0.83824959"
                           z3="12.50471"
                           zFract="0.56781305"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03987"
                           xFract="0.13280379"
                           y3="0.61437"
                           yFract="0.13697961"
                           z3="5.39527"
                           zFract="0.25035815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34904"
                           xFract="0.13571564"
                           y3="2.86706"
                           yFract="0.63923819"
                           z3="5.4965"
                           zFract="0.24759123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62374"
                           xFract="0.63099489"
                           y3="0.62649"
                           yFract="0.13968188"
                           z3="5.53937"
                           zFract="0.24967637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90723"
                           xFract="0.63013818"
                           y3="2.86841"
                           yFract="0.63953919"
                           z3="5.64693"
                           zFract="0.2473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23339"
                           xFract="0.29067464"
                           y3="1.2705"
                           yFract="0.28327001"
                           z3="7.60558"
                           zFract="0.35003363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50857"
                           xFract="0.28569359"
                           y3="3.53509"
                           yFract="0.78818181"
                           z3="7.7214"
                           zFract="0.34803284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78282"
                           xFract="0.78502957"
                           y3="1.25721"
                           yFract="0.28030688"
                           z3="7.74103"
                           zFract="0.34908583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09027"
                           xFract="0.78569529"
                           y3="3.52713"
                           yFract="0.78640705"
                           z3="7.8056"
                           zFract="0.3445666"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36816"
                           xFract="0.41570464"
                           y3="2.12006"
                           yFract="0.47268746"
                           z3="10.00827"
                           zFract="0.45862623"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86703"
                           xFract="-0.05307632"
                           y3="1.98716"
                           yFract="0.44305615"
                           z3="8.26223"
                           zFract="0.38374016"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02831"
                           xFract="0.77867555"
                           y3="3.48248"
                           yFract="0.77645191"
                           z3="12.32171"
                           zFract="0.55775269"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37111"
                           xFract="0.62100428"
                           y3="3.75814"
                           yFract="0.83791292"
                           z3="12.52776"
                           zFract="0.56890384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04103"
                           xFract="0.13310025"
                           y3="0.61372"
                           yFract="0.13683469"
                           z3="5.39538"
                           zFract="0.25036107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34972"
                           xFract="0.13583044"
                           y3="2.86721"
                           yFract="0.63927164"
                           z3="5.49657"
                           zFract="0.24759232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62536"
                           xFract="0.63141137"
                           y3="0.62556"
                           yFract="0.13947453"
                           z3="5.53948"
                           zFract="0.24967844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90812"
                           xFract="0.63035023"
                           y3="2.86805"
                           yFract="0.63945892"
                           z3="5.64751"
                           zFract="0.24732538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23355"
                           xFract="0.29072001"
                           y3="1.27037"
                           yFract="0.28324103"
                           z3="7.60505"
                           zFract="0.3500084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50818"
                           xFract="0.28566706"
                           y3="3.53465"
                           yFract="0.78808371"
                           z3="7.7216"
                           zFract="0.34804413"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78139"
                           xFract="0.78471646"
                           y3="1.25754"
                           yFract="0.28038046"
                           z3="7.74103"
                           zFract="0.34908941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09079"
                           xFract="0.78567476"
                           y3="3.52822"
                           yFract="0.78665008"
                           z3="7.80444"
                           zFract="0.34450859"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36604"
                           xFract="0.41518483"
                           y3="2.12105"
                           yFract="0.47290819"
                           z3="10.00834"
                           zFract="0.458634"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86632"
                           xFract="-0.05336129"
                           y3="1.98849"
                           yFract="0.44335269"
                           z3="8.26234"
                           zFract="0.38374517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02731"
                           xFract="0.7782812"
                           y3="3.48429"
                           yFract="0.77685547"
                           z3="12.3140"
                           zFract="0.55738903"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3713"
                           xFract="0.62097881"
                           y3="3.7587"
                           yFract="0.83803778"
                           z3="12.51918"
                           zFract="0.56849782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04046"
                           xFract="0.13294451"
                           y3="0.61413"
                           yFract="0.1369261"
                           z3="5.39532"
                           zFract="0.2503592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34941"
                           xFract="0.13578939"
                           y3="2.86704"
                           yFract="0.63923373"
                           z3="5.49643"
                           zFract="0.2475869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62445"
                           xFract="0.63117547"
                           y3="0.6261"
                           yFract="0.13959493"
                           z3="5.53938"
                           zFract="0.24967545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9076"
                           xFract="0.63023637"
                           y3="2.86817"
                           yFract="0.63948568"
                           z3="5.64717"
                           zFract="0.24731065"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23359"
                           xFract="0.29074329"
                           y3="1.27023"
                           yFract="0.28320981"
                           z3="7.60539"
                           zFract="0.35002455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50834"
                           xFract="0.28566023"
                           y3="3.53499"
                           yFract="0.78815951"
                           z3="7.72138"
                           zFract="0.34803272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78203"
                           xFract="0.78485685"
                           y3="1.25739"
                           yFract="0.28034701"
                           z3="7.74122"
                           zFract="0.34909677"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09052"
                           xFract="0.78568032"
                           y3="3.5277"
                           yFract="0.78653414"
                           z3="7.80515"
                           zFract="0.34454371"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36722"
                           xFract="0.41548182"
                           y3="2.12043"
                           yFract="0.47276996"
                           z3="10.00844"
                           zFract="0.45863634"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86679"
                           xFract="-0.05318491"
                           y3="1.98772"
                           yFract="0.44318101"
                           z3="8.26221"
                           zFract="0.38373897"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02724"
                           xFract="0.77836096"
                           y3="3.48345"
                           yFract="0.77666818"
                           z3="12.31905"
                           zFract="0.55762874"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3719"
                           xFract="0.621167"
                           y3="3.75805"
                           yFract="0.83789285"
                           z3="12.52434"
                           zFract="0.56874046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03875"
                           xFract="0.13247954"
                           y3="0.61534"
                           yFract="0.13719588"
                           z3="5.39515"
                           zFract="0.2503541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34847"
                           xFract="0.13566319"
                           y3="2.86654"
                           yFract="0.63912225"
                           z3="5.49599"
                           zFract="0.2475697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62172"
                           xFract="0.63046887"
                           y3="0.62771"
                           yFract="0.13995389"
                           z3="5.53907"
                           zFract="0.24966602"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90602"
                           xFract="0.62989093"
                           y3="2.86853"
                           yFract="0.63956594"
                           z3="5.64615"
                           zFract="0.24726652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2337"
                           xFract="0.29080898"
                           y3="1.26983"
                           yFract="0.28312063"
                           z3="7.60641"
                           zFract="0.35007299"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50881"
                           xFract="0.28563781"
                           y3="3.53601"
                           yFract="0.78838693"
                           z3="7.72071"
                           zFract="0.34799807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78395"
                           xFract="0.78527802"
                           y3="1.25694"
                           yFract="0.28024668"
                           z3="7.74181"
                           zFract="0.3491198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08972"
                           xFract="0.7856978"
                           y3="3.52615"
                           yFract="0.78618855"
                           z3="7.80729"
                           zFract="0.34464951"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37077"
                           xFract="0.41637471"
                           y3="2.11857"
                           yFract="0.47235525"
                           z3="10.00876"
                           zFract="0.45864429"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86823"
                           xFract="-0.05265107"
                           y3="1.98542"
                           yFract="0.4426682"
                           z3="8.2618"
                           zFract="0.38371933"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02701"
                           xFract="0.77859748"
                           y3="3.48092"
                           yFract="0.7761041"
                           z3="12.3342"
                           zFract="0.55834795"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3737"
                           xFract="0.62173156"
                           y3="3.7561"
                           yFract="0.83745808"
                           z3="12.53983"
                           zFract="0.56946887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03532"
                           xFract="0.13154765"
                           y3="0.61776"
                           yFract="0.13773545"
                           z3="5.39479"
                           zFract="0.25034298"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3466"
                           xFract="0.13541273"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.49511"
                           zFract="0.24753528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61626"
                           xFract="0.62905345"
                           y3="0.63095"
                           yFract="0.14067628"
                           z3="5.53844"
                           zFract="0.24964666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90285"
                           xFract="0.62919811"
                           y3="2.86925"
                           yFract="0.63972647"
                           z3="5.64412"
                           zFract="0.24717875"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23394"
                           xFract="0.29094534"
                           y3="1.26902"
                           yFract="0.28294003"
                           z3="7.60844"
                           zFract="0.35016937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50975"
                           xFract="0.28559408"
                           y3="3.53804"
                           yFract="0.78883954"
                           z3="7.71939"
                           zFract="0.34792973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78779"
                           xFract="0.78612036"
                           y3="1.25604"
                           yFract="0.28004602"
                           z3="7.74297"
                           zFract="0.34916491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08811"
                           xFract="0.78573194"
                           y3="3.52304"
                           yFract="0.78549515"
                           z3="7.81157"
                           zFract="0.34486115"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37786"
                           xFract="0.41815745"
                           y3="2.11486"
                           yFract="0.47152808"
                           z3="10.0094"
                           zFract="0.45866021"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87111"
                           xFract="-0.0515834"
                           y3="1.98082"
                           yFract="0.44164259"
                           z3="8.26099"
                           zFract="0.38368051"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02655"
                           xFract="0.77907163"
                           y3="3.47585"
                           yFract="0.77497369"
                           z3="12.3645"
                           zFract="0.55978638"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3773"
                           xFract="0.62285958"
                           y3="3.75221"
                           yFract="0.83659077"
                           z3="12.57081"
                           zFract="0.57092567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03644"
                           xFract="0.13185302"
                           y3="0.61696"
                           yFract="0.13755708"
                           z3="5.39491"
                           zFract="0.25034675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34722"
                           xFract="0.13549594"
                           y3="2.86587"
                           yFract="0.63897287"
                           z3="5.4954"
                           zFract="0.24754661"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61806"
                           xFract="0.62952028"
                           y3="0.62988"
                           yFract="0.14043771"
                           z3="5.53865"
                           zFract="0.24965315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90389"
                           xFract="0.62942583"
                           y3="2.86901"
                           yFract="0.63967296"
                           z3="5.64479"
                           zFract="0.24720774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23386"
                           xFract="0.29089989"
                           y3="1.26929"
                           yFract="0.28300023"
                           z3="7.60777"
                           zFract="0.35013756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50944"
                           xFract="0.28560856"
                           y3="3.53737"
                           yFract="0.78869016"
                           z3="7.71983"
                           zFract="0.34795249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78653"
                           xFract="0.78584345"
                           y3="1.25634"
                           yFract="0.28011291"
                           z3="7.74259"
                           zFract="0.34915013"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08864"
                           xFract="0.78572113"
                           y3="3.52406"
                           yFract="0.78572257"
                           z3="7.81016"
                           zFract="0.34479143"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37553"
                           xFract="0.4175715"
                           y3="2.11608"
                           yFract="0.47180009"
                           z3="10.00919"
                           zFract="0.45865499"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87016"
                           xFract="-0.05193477"
                           y3="1.98233"
                           yFract="0.44197926"
                           z3="8.26126"
                           zFract="0.38369346"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0267"
                           xFract="0.77891516"
                           y3="3.47752"
                           yFract="0.77534603"
                           z3="12.35455"
                           zFract="0.55931402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37612"
                           xFract="0.62248929"
                           y3="3.75349"
                           yFract="0.83687616"
                           z3="12.56063"
                           zFract="0.57044696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03641"
                           xFract="0.13183279"
                           y3="0.61709"
                           yFract="0.13758606"
                           z3="5.39483"
                           zFract="0.25034284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34709"
                           xFract="0.1354597"
                           y3="2.86597"
                           yFract="0.63899517"
                           z3="5.49525"
                           zFract="0.24753974"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61809"
                           xFract="0.62955162"
                           y3="0.62965"
                           yFract="0.14038643"
                           z3="5.53881"
                           zFract="0.249661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90378"
                           xFract="0.62941122"
                           y3="2.86895"
                           yFract="0.63965959"
                           z3="5.6449"
                           zFract="0.24721334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2347"
                           xFract="0.29113559"
                           y3="1.26863"
                           yFract="0.28285308"
                           z3="7.60784"
                           zFract="0.35013953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50925"
                           xFract="0.28556961"
                           y3="3.53739"
                           yFract="0.78869462"
                           z3="7.71951"
                           zFract="0.34793792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78567"
                           xFract="0.78569051"
                           y3="1.25622"
                           yFract="0.28008615"
                           z3="7.74295"
                           zFract="0.34916979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08879"
                           xFract="0.7856957"
                           y3="3.52455"
                           yFract="0.78583182"
                           z3="7.81008"
                           zFract="0.34478641"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37589"
                           xFract="0.41767775"
                           y3="2.11575"
                           yFract="0.47172651"
                           z3="10.0096"
                           zFract="0.45867383"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87052"
                           xFract="-0.05184518"
                           y3="1.98215"
                           yFract="0.44193912"
                           z3="8.26139"
                           zFract="0.38369885"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02652"
                           xFract="0.778937"
                           y3="3.47701"
                           yFract="0.77523232"
                           z3="12.3579"
                           zFract="0.55947334"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37669"
                           xFract="0.62265502"
                           y3="3.75299"
                           yFract="0.83676468"
                           z3="12.56398"
                           zFract="0.5706041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0363"
                           xFract="0.13177043"
                           y3="0.61746"
                           yFract="0.13766856"
                           z3="5.39458"
                           zFract="0.25033075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34672"
                           xFract="0.13535485"
                           y3="2.86627"
                           yFract="0.63906205"
                           z3="5.49482"
                           zFract="0.24752004"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6182"
                           xFract="0.62964841"
                           y3="0.62897"
                           yFract="0.14023482"
                           z3="5.5393"
                           zFract="0.24968492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90344"
                           xFract="0.62936548"
                           y3="2.86877"
                           yFract="0.63961945"
                           z3="5.64522"
                           zFract="0.24722971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23724"
                           xFract="0.29184655"
                           y3="1.26665"
                           yFract="0.28241162"
                           z3="7.60804"
                           zFract="0.35014494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50868"
                           xFract="0.28545386"
                           y3="3.53744"
                           yFract="0.78870576"
                           z3="7.71855"
                           zFract="0.34789422"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78308"
                           xFract="0.78522866"
                           y3="1.25587"
                           yFract="0.28000812"
                           z3="7.74402"
                           zFract="0.34922829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08925"
                           xFract="0.78562137"
                           y3="3.52602"
                           yFract="0.78615957"
                           z3="7.80985"
                           zFract="0.34477178"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37697"
                           xFract="0.41799539"
                           y3="2.11477"
                           yFract="0.47150801"
                           z3="10.01085"
                           zFract="0.45873129"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87161"
                           xFract="-0.05157225"
                           y3="1.98159"
                           yFract="0.44181427"
                           z3="8.26177"
                           zFract="0.38371456"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02596"
                           xFract="0.77899755"
                           y3="3.47549"
                           yFract="0.77489343"
                           z3="12.36798"
                           zFract="0.55995276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.37841"
                           xFract="0.62315303"
                           y3="3.7515"
                           yFract="0.83643247"
                           z3="12.57402"
                           zFract="0.57107501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03609"
                           xFract="0.13164653"
                           y3="0.61821"
                           yFract="0.13783578"
                           z3="5.39409"
                           zFract="0.25030701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34597"
                           xFract="0.13514433"
                           y3="2.86686"
                           yFract="0.6391936"
                           z3="5.49394"
                           zFract="0.24747972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61841"
                           xFract="0.62984228"
                           y3="0.62759"
                           yFract="0.13992714"
                           z3="5.54029"
                           zFract="0.24973329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90277"
                           xFract="0.62927816"
                           y3="2.86839"
                           yFract="0.63953473"
                           z3="5.64587"
                           zFract="0.24726293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2423"
                           xFract="0.2932646"
                           y3="1.26269"
                           yFract="0.2815287"
                           z3="7.60845"
                           zFract="0.35015629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50754"
                           xFract="0.28522125"
                           y3="3.53755"
                           yFract="0.78873029"
                           z3="7.71663"
                           zFract="0.3478068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77791"
                           xFract="0.78430579"
                           y3="1.25518"
                           yFract="0.27985427"
                           z3="7.74618"
                           zFract="0.34934621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09017"
                           xFract="0.78547382"
                           y3="3.52895"
                           yFract="0.78681284"
                           z3="7.80938"
                           zFract="0.34474207"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37913"
                           xFract="0.41863177"
                           y3="2.1128"
                           yFract="0.47106878"
                           z3="10.01333"
                           zFract="0.45884528"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87379"
                           xFract="-0.05102752"
                           y3="1.98048"
                           yFract="0.44156678"
                           z3="8.26254"
                           zFract="0.38374643"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02485"
                           xFract="0.77912059"
                           y3="3.47245"
                           yFract="0.77421563"
                           z3="12.38812"
                           zFract="0.56091063"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38184"
                           xFract="0.62414823"
                           y3="3.74851"
                           yFract="0.83576582"
                           z3="12.59411"
                           zFract="0.57201734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03613"
                           xFract="0.13164649"
                           y3="0.61828"
                           yFract="0.13785138"
                           z3="5.39406"
                           zFract="0.25030536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3459"
                           xFract="0.1351208"
                           y3="2.86695"
                           yFract="0.63921367"
                           z3="5.49384"
                           zFract="0.24747506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61858"
                           xFract="0.62990402"
                           y3="0.62733"
                           yFract="0.13986917"
                           z3="5.54039"
                           zFract="0.24973795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90273"
                           xFract="0.62927931"
                           y3="2.86831"
                           yFract="0.63951689"
                           z3="5.64603"
                           zFract="0.24727072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24288"
                           xFract="0.29343448"
                           y3="1.26217"
                           yFract="0.28141276"
                           z3="7.6085"
                           zFract="0.35015784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50733"
                           xFract="0.28518398"
                           y3="3.53752"
                           yFract="0.7887236"
                           z3="7.71637"
                           zFract="0.34779519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77723"
                           xFract="0.78417321"
                           y3="1.25519"
                           yFract="0.2798565"
                           z3="7.74657"
                           zFract="0.34936654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09034"
                           xFract="0.78547337"
                           y3="3.52925"
                           yFract="0.78687973"
                           z3="7.80926"
                           zFract="0.34473542"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37932"
                           xFract="0.41869516"
                           y3="2.11256"
                           yFract="0.47101527"
                           z3="10.01373"
                           zFract="0.45886399"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87411"
                           xFract="-0.05095454"
                           y3="1.98038"
                           yFract="0.44154448"
                           z3="8.26255"
                           zFract="0.38374614"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02531"
                           xFract="0.77928615"
                           y3="3.47176"
                           yFract="0.77406179"
                           z3="12.39073"
                           zFract="0.56103352"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38172"
                           xFract="0.6241428"
                           y3="3.74835"
                           yFract="0.83573015"
                           z3="12.59711"
                           zFract="0.5721594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03627"
                           xFract="0.13164801"
                           y3="0.61851"
                           yFract="0.13790266"
                           z3="5.39395"
                           zFract="0.25029938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34569"
                           xFract="0.13505133"
                           y3="2.86721"
                           yFract="0.63927164"
                           z3="5.49352"
                           zFract="0.24746014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61909"
                           xFract="0.63009147"
                           y3="0.62653"
                           yFract="0.1396908"
                           z3="5.5407"
                           zFract="0.24975243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90262"
                           xFract="0.62928692"
                           y3="2.86805"
                           yFract="0.63945892"
                           z3="5.6465"
                           zFract="0.24729363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24459"
                           xFract="0.29393722"
                           y3="1.26062"
                           yFract="0.28106717"
                           z3="7.60865"
                           zFract="0.35016257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50672"
                           xFract="0.28507716"
                           y3="3.53742"
                           yFract="0.78870131"
                           z3="7.7156"
                           zFract="0.34776082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77517"
                           xFract="0.78377384"
                           y3="1.2552"
                           yFract="0.27985873"
                           z3="7.74777"
                           zFract="0.34942905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09088"
                           xFract="0.78547781"
                           y3="3.53015"
                           yFract="0.78708039"
                           z3="7.80889"
                           zFract="0.34471492"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37991"
                           xFract="0.41888919"
                           y3="2.11184"
                           yFract="0.47085474"
                           z3="10.01494"
                           zFract="0.45892054"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87505"
                           xFract="-0.05074172"
                           y3="1.9801"
                           yFract="0.44148206"
                           z3="8.2626"
                           zFract="0.38374625"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02668"
                           xFract="0.77978091"
                           y3="3.46969"
                           yFract="0.77360026"
                           z3="12.39856"
                           zFract="0.5614022"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38134"
                           xFract="0.62412042"
                           y3="3.74789"
                           yFract="0.83562759"
                           z3="12.6061"
                           zFract="0.57258514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03654"
                           xFract="0.13165023"
                           y3="0.61896"
                           yFract="0.138003"
                           z3="5.39373"
                           zFract="0.25028748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34526"
                           xFract="0.13491044"
                           y3="2.86773"
                           yFract="0.63938757"
                           z3="5.49289"
                           zFract="0.24743081"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62011"
                           xFract="0.63046525"
                           y3="0.62494"
                           yFract="0.13933629"
                           z3="5.54133"
                           zFract="0.24978185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90238"
                           xFract="0.62929716"
                           y3="2.86754"
                           yFract="0.63934521"
                           z3="5.64746"
                           zFract="0.24734044"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24802"
                           xFract="0.29494574"
                           y3="1.25751"
                           yFract="0.28037377"
                           z3="7.60895"
                           zFract="0.35017201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50549"
                           xFract="0.28486268"
                           y3="3.53721"
                           yFract="0.78865448"
                           z3="7.71405"
                           zFract="0.34769163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77107"
                           xFract="0.78297786"
                           y3="1.25523"
                           yFract="0.27986542"
                           z3="7.75016"
                           zFract="0.34955352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09195"
                           xFract="0.78548476"
                           y3="3.53195"
                           yFract="0.78748172"
                           z3="7.80817"
                           zFract="0.34467488"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38107"
                           xFract="0.41927449"
                           y3="2.11039"
                           yFract="0.47053145"
                           z3="10.01735"
                           zFract="0.45903325"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87693"
                           xFract="-0.05031384"
                           y3="1.97952"
                           yFract="0.44135274"
                           z3="8.26268"
                           zFract="0.38374557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02944"
                           xFract="0.7807743"
                           y3="3.46555"
                           yFract="0.77267721"
                           z3="12.41422"
                           zFract="0.56213952"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3806"
                           xFract="0.62408175"
                           y3="3.74695"
                           yFract="0.835418"
                           z3="12.62408"
                           zFract="0.5734366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03645"
                           xFract="0.13164949"
                           y3="0.61881"
                           yFract="0.13796955"
                           z3="5.3938"
                           zFract="0.25029129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3454"
                           xFract="0.13495639"
                           y3="2.86756"
                           yFract="0.63934967"
                           z3="5.4931"
                           zFract="0.24744059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61978"
                           xFract="0.6303437"
                           y3="0.62546"
                           yFract="0.13945223"
                           z3="5.54112"
                           zFract="0.24977203"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90246"
                           xFract="0.62929375"
                           y3="2.86771"
                           yFract="0.63938312"
                           z3="5.64715"
                           zFract="0.24732531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2469"
                           xFract="0.29461593"
                           y3="1.25853"
                           yFract="0.28060119"
                           z3="7.60885"
                           zFract="0.35016882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50589"
                           xFract="0.28493224"
                           y3="3.53728"
                           yFract="0.78867009"
                           z3="7.71456"
                           zFract="0.34771441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77242"
                           xFract="0.78323997"
                           y3="1.25522"
                           yFract="0.27986319"
                           z3="7.74938"
                           zFract="0.34951286"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0916"
                           xFract="0.78548262"
                           y3="3.53136"
                           yFract="0.78735017"
                           z3="7.80841"
                           zFract="0.34468819"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38069"
                           xFract="0.41914771"
                           y3="2.11087"
                           yFract="0.47063847"
                           z3="10.01656"
                           zFract="0.45899629"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87631"
                           xFract="-0.05045481"
                           y3="1.97971"
                           yFract="0.4413951"
                           z3="8.26265"
                           zFract="0.38374563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02854"
                           xFract="0.78044925"
                           y3="3.46691"
                           yFract="0.77298043"
                           z3="12.40908"
                           zFract="0.56189749"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38084"
                           xFract="0.62409372"
                           y3="3.74726"
                           yFract="0.83548712"
                           z3="12.61818"
                           zFract="0.5731572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03665"
                           xFract="0.13169038"
                           y3="0.61879"
                           yFract="0.13796509"
                           z3="5.39392"
                           zFract="0.25029641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34548"
                           xFract="0.1349763"
                           y3="2.86752"
                           yFract="0.63934075"
                           z3="5.49311"
                           zFract="0.2474409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62014"
                           xFract="0.6304344"
                           y3="0.62527"
                           yFract="0.13940987"
                           z3="5.54098"
                           zFract="0.24976471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90256"
                           xFract="0.62932752"
                           y3="2.86758"
                           yFract="0.63935413"
                           z3="5.64734"
                           zFract="0.2473342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24648"
                           xFract="0.29452807"
                           y3="1.25859"
                           yFract="0.28061457"
                           z3="7.60889"
                           zFract="0.35017182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50572"
                           xFract="0.28491381"
                           y3="3.53715"
                           yFract="0.78864111"
                           z3="7.71453"
                           zFract="0.3477137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77261"
                           xFract="0.78324005"
                           y3="1.25555"
                           yFract="0.27993677"
                           z3="7.74986"
                           zFract="0.34953439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09176"
                           xFract="0.78556576"
                           y3="3.53089"
                           yFract="0.78724538"
                           z3="7.80833"
                           zFract="0.34468474"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38053"
                           xFract="0.41912011"
                           y3="2.11084"
                           yFract="0.47063178"
                           z3="10.01686"
                           zFract="0.45901095"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87648"
                           xFract="-0.05042972"
                           y3="1.97978"
                           yFract="0.44141071"
                           z3="8.26228"
                           zFract="0.38372757"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02869"
                           xFract="0.7805149"
                           y3="3.46658"
                           yFract="0.77290686"
                           z3="12.41044"
                           zFract="0.56196173"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38088"
                           xFract="0.62411478"
                           y3="3.74714"
                           yFract="0.83546037"
                           z3="12.61969"
                           zFract="0.57322848"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03723"
                           xFract="0.13180806"
                           y3="0.61874"
                           yFract="0.13795395"
                           z3="5.39427"
                           zFract="0.25031132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34572"
                           xFract="0.13503713"
                           y3="2.86739"
                           yFract="0.63931177"
                           z3="5.49315"
                           zFract="0.24744231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62125"
                           xFract="0.63071341"
                           y3="0.62469"
                           yFract="0.13928055"
                           z3="5.54057"
                           zFract="0.24974314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90287"
                           xFract="0.62942965"
                           y3="2.8672"
                           yFract="0.63926941"
                           z3="5.64791"
                           zFract="0.24736081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24521"
                           xFract="0.29426255"
                           y3="1.25877"
                           yFract="0.2806547"
                           z3="7.60903"
                           zFract="0.35018178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50522"
                           xFract="0.28485713"
                           y3="3.53679"
                           yFract="0.78856084"
                           z3="7.71443"
                           zFract="0.34771103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7732"
                           xFract="0.78324305"
                           y3="1.25655"
                           yFract="0.28015973"
                           z3="7.7513"
                           zFract="0.34959892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09224"
                           xFract="0.78581515"
                           y3="3.52948"
                           yFract="0.78693101"
                           z3="7.80808"
                           zFract="0.34467392"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.38005"
                           xFract="0.4190362"
                           y3="2.11076"
                           yFract="0.47061394"
                           z3="10.01779"
                           zFract="0.45905632"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87698"
                           xFract="-0.05035638"
                           y3="1.97999"
                           yFract="0.44145753"
                           z3="8.26116"
                           zFract="0.38367297"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02915"
                           xFract="0.78071046"
                           y3="3.46562"
                           yFract="0.77269282"
                           z3="12.4145"
                           zFract="0.56215344"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3810"
                           xFract="0.62417797"
                           y3="3.74678"
                           yFract="0.8353801"
                           z3="12.62421"
                           zFract="0.57344185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0384"
                           xFract="0.13204425"
                           y3="0.61865"
                           yFract="0.13793388"
                           z3="5.39497"
                           zFract="0.2503411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34621"
                           xFract="0.13515852"
                           y3="2.86715"
                           yFract="0.63925826"
                           z3="5.49322"
                           zFract="0.2474446"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62346"
                           xFract="0.63126728"
                           y3="0.62355"
                           yFract="0.13902638"
                           z3="5.53974"
                           zFract="0.24969954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90348"
                           xFract="0.6296331"
                           y3="2.86643"
                           yFract="0.63909773"
                           z3="5.64904"
                           zFract="0.24741362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24268"
                           xFract="0.29373456"
                           y3="1.25912"
                           yFract="0.28073273"
                           z3="7.6093"
                           zFract="0.35020123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50422"
                           xFract="0.28474599"
                           y3="3.53605"
                           yFract="0.78839585"
                           z3="7.71423"
                           zFract="0.34770572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77437"
                           xFract="0.78324823"
                           y3="1.25854"
                           yFract="0.28060342"
                           z3="7.75419"
                           zFract="0.34972848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0932"
                           xFract="0.78631394"
                           y3="3.52666"
                           yFract="0.78630226"
                           z3="7.80759"
                           zFract="0.34465276"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37909"
                           xFract="0.41886726"
                           y3="2.11061"
                           yFract="0.4705805"
                           z3="10.01963"
                           zFract="0.45914609"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87799"
                           xFract="-0.05020776"
                           y3="1.98041"
                           yFract="0.44155117"
                           z3="8.25891"
                           zFract="0.38356327"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03008"
                           xFract="0.78110571"
                           y3="3.46368"
                           yFract="0.77226027"
                           z3="12.42262"
                           zFract="0.56253685"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38123"
                           xFract="0.62430129"
                           y3="3.74607"
                           yFract="0.8352218"
                           z3="12.63324"
                           zFract="0.57386814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04074"
                           xFract="0.13251775"
                           y3="0.61846"
                           yFract="0.13789152"
                           z3="5.39637"
                           zFract="0.25040067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34719"
                           xFract="0.13540129"
                           y3="2.86667"
                           yFract="0.63915124"
                           z3="5.49336"
                           zFract="0.24744917"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62788"
                           xFract="0.63237613"
                           y3="0.62126"
                           yFract="0.1385158"
                           z3="5.53808"
                           zFract="0.24961234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90471"
                           xFract="0.63004304"
                           y3="2.86488"
                           yFract="0.63875214"
                           z3="5.65132"
                           zFract="0.24752016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.2926805"
                           y3="1.25982"
                           yFract="0.28088881"
                           z3="7.60985"
                           zFract="0.35024056"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50223"
                           xFract="0.28452564"
                           y3="3.53457"
                           yFract="0.78806587"
                           z3="7.71383"
                           zFract="0.34769508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77672"
                           xFract="0.78325942"
                           y3="1.26253"
                           yFract="0.28149303"
                           z3="7.75997"
                           zFract="0.34998756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09512"
                           xFract="0.78731264"
                           y3="3.52101"
                           yFract="0.78504254"
                           z3="7.80661"
                           zFract="0.34461045"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37716"
                           xFract="0.41852857"
                           y3="2.1103"
                           yFract="0.47051138"
                           z3="10.02333"
                           zFract="0.45932663"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8800"
                           xFract="-0.04991246"
                           y3="1.98125"
                           yFract="0.44173846"
                           z3="8.25441"
                           zFract="0.38334389"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03192"
                           xFract="0.78189014"
                           y3="3.45982"
                           yFract="0.77139965"
                           z3="12.43887"
                           zFract="0.56330417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38169"
                           xFract="0.62455015"
                           y3="3.74463"
                           yFract="0.83490074"
                           z3="12.65132"
                           zFract="0.57472168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03974"
                           xFract="0.13231553"
                           y3="0.61854"
                           yFract="0.13790935"
                           z3="5.39577"
                           zFract="0.25037513"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34677"
                           xFract="0.13529788"
                           y3="2.86687"
                           yFract="0.63919583"
                           z3="5.4933"
                           zFract="0.24744722"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62599"
                           xFract="0.6319019"
                           y3="0.62224"
                           yFract="0.1387343"
                           z3="5.53879"
                           zFract="0.24964963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90419"
                           xFract="0.62986921"
                           y3="2.86554"
                           yFract="0.63889929"
                           z3="5.65035"
                           zFract="0.24747482"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23979"
                           xFract="0.29313141"
                           y3="1.25952"
                           yFract="0.28082192"
                           z3="7.60962"
                           zFract="0.35022399"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50308"
                           xFract="0.28462"
                           y3="3.5352"
                           yFract="0.78820634"
                           z3="7.7140"
                           zFract="0.34769959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77571"
                           xFract="0.78325296"
                           y3="1.26083"
                           yFract="0.28111399"
                           z3="7.7575"
                           zFract="0.34987685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0943"
                           xFract="0.78688645"
                           y3="3.52342"
                           yFract="0.78557987"
                           z3="7.80703"
                           zFract="0.34462859"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37798"
                           xFract="0.41867266"
                           y3="2.11043"
                           yFract="0.47054036"
                           z3="10.02175"
                           zFract="0.45924955"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87914"
                           xFract="-0.05003874"
                           y3="1.98089"
                           yFract="0.44165819"
                           z3="8.25634"
                           zFract="0.38343798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03113"
                           xFract="0.78155416"
                           y3="3.46147"
                           yFract="0.77176753"
                           z3="12.43192"
                           zFract="0.562976"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38149"
                           xFract="0.62444262"
                           y3="3.74525"
                           yFract="0.83503897"
                           z3="12.64358"
                           zFract="0.57435628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04047"
                           xFract="0.1324811"
                           y3="0.61832"
                           yFract="0.1378603"
                           z3="5.39627"
                           zFract="0.25039697"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34738"
                           xFract="0.13545691"
                           y3="2.8665"
                           yFract="0.63911333"
                           z3="5.49331"
                           zFract="0.24744655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6271"
                           xFract="0.63216425"
                           y3="0.62181"
                           yFract="0.13863843"
                           z3="5.53866"
                           zFract="0.24964102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90457"
                           xFract="0.62998821"
                           y3="2.86513"
                           yFract="0.63880788"
                           z3="5.65076"
                           zFract="0.24749374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2390"
                           xFract="0.29299312"
                           y3="1.25939"
                           yFract="0.28079293"
                           z3="7.60946"
                           zFract="0.35021894"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50272"
                           xFract="0.28459704"
                           y3="3.53478"
                           yFract="0.78811269"
                           z3="7.71421"
                           zFract="0.34771123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77596"
                           xFract="0.78323799"
                           y3="1.2614"
                           yFract="0.28124108"
                           z3="7.75859"
                           zFract="0.34992657"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09461"
                           xFract="0.78702301"
                           y3="3.52273"
                           yFract="0.78542603"
                           z3="7.80666"
                           zFract="0.3446114"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37723"
                           xFract="0.41852322"
                           y3="2.11047"
                           yFract="0.47054928"
                           z3="10.02252"
                           zFract="0.45928796"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87941"
                           xFract="-0.05003985"
                           y3="1.98137"
                           yFract="0.44176521"
                           z3="8.25567"
                           zFract="0.3834048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02992"
                           xFract="0.78133689"
                           y3="3.46132"
                           yFract="0.77173409"
                           z3="12.43605"
                           zFract="0.56317447"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38325"
                           xFract="0.62489839"
                           y3="3.74421"
                           yFract="0.8348071"
                           z3="12.64706"
                           zFract="0.57451702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04086"
                           xFract="0.13256871"
                           y3="0.61821"
                           yFract="0.13783578"
                           z3="5.39653"
                           zFract="0.25040829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34769"
                           xFract="0.13553905"
                           y3="2.8663"
                           yFract="0.63906874"
                           z3="5.49331"
                           zFract="0.24744599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62768"
                           xFract="0.63230192"
                           y3="0.62158"
                           yFract="0.13858715"
                           z3="5.5386"
                           zFract="0.2496369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90477"
                           xFract="0.63005131"
                           y3="2.86491"
                           yFract="0.63875883"
                           z3="5.65098"
                           zFract="0.2475039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23859"
                           xFract="0.29292163"
                           y3="1.25932"
                           yFract="0.28077733"
                           z3="7.60937"
                           zFract="0.350216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50253"
                           xFract="0.28458585"
                           y3="3.53455"
                           yFract="0.78806141"
                           z3="7.71433"
                           zFract="0.34771782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77609"
                           xFract="0.7832298"
                           y3="1.2617"
                           yFract="0.28130797"
                           z3="7.75917"
                           zFract="0.34995304"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09477"
                           xFract="0.78709504"
                           y3="3.52236"
                           yFract="0.78534354"
                           z3="7.80647"
                           zFract="0.3446026"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37683"
                           xFract="0.41844367"
                           y3="2.11049"
                           yFract="0.47055374"
                           z3="10.02292"
                           zFract="0.45930794"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87955"
                           xFract="-0.05004055"
                           y3="1.98162"
                           yFract="0.44182095"
                           z3="8.25531"
                           zFract="0.38338701"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02928"
                           xFract="0.78122204"
                           y3="3.46124"
                           yFract="0.77171625"
                           z3="12.43821"
                           zFract="0.56327829"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38418"
                           xFract="0.62513816"
                           y3="3.74367"
                           yFract="0.8346867"
                           z3="12.64889"
                           zFract="0.57460152"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04094"
                           xFract="0.13258751"
                           y3="0.61818"
                           yFract="0.13782909"
                           z3="5.39659"
                           zFract="0.25041093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34777"
                           xFract="0.13556007"
                           y3="2.86625"
                           yFract="0.63905759"
                           z3="5.49331"
                           zFract="0.24744584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62781"
                           xFract="0.63233261"
                           y3="0.62153"
                           yFract="0.138576"
                           z3="5.53858"
                           zFract="0.24963567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90482"
                           xFract="0.63006653"
                           y3="2.86486"
                           yFract="0.63874768"
                           z3="5.65103"
                           zFract="0.2475062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23849"
                           xFract="0.29290341"
                           y3="1.25931"
                           yFract="0.2807751"
                           z3="7.60935"
                           zFract="0.35021536"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50248"
                           xFract="0.28458174"
                           y3="3.5345"
                           yFract="0.78805026"
                           z3="7.71435"
                           zFract="0.34771899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77612"
                           xFract="0.78322783"
                           y3="1.26177"
                           yFract="0.28132358"
                           z3="7.7593"
                           zFract="0.34995897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09481"
                           xFract="0.78711166"
                           y3="3.52228"
                           yFract="0.7853257"
                           z3="7.80642"
                           zFract="0.34460026"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37674"
                           xFract="0.41842627"
                           y3="2.11049"
                           yFract="0.47055374"
                           z3="10.02301"
                           zFract="0.45931244"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87959"
                           xFract="-0.05003948"
                           y3="1.98168"
                           yFract="0.44183433"
                           z3="8.25523"
                           zFract="0.38338302"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02913"
                           xFract="0.78119526"
                           y3="3.46122"
                           yFract="0.77171179"
                           z3="12.43871"
                           zFract="0.56330234"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38439"
                           xFract="0.62519319"
                           y3="3.74354"
                           yFract="0.83465771"
                           z3="12.6493"
                           zFract="0.57462047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04148"
                           xFract="0.13272856"
                           y3="0.61785"
                           yFract="0.13775551"
                           z3="5.39698"
                           zFract="0.25042832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34847"
                           xFract="0.1357476"
                           y3="2.86578"
                           yFract="0.6389528"
                           z3="5.49329"
                           zFract="0.24744367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62842"
                           xFract="0.63246165"
                           y3="0.62143"
                           yFract="0.13855371"
                           z3="5.53885"
                           zFract="0.2496468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90512"
                           xFract="0.6301523"
                           y3="2.86461"
                           yFract="0.63869194"
                           z3="5.65107"
                           zFract="0.24750764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23874"
                           xFract="0.29300505"
                           y3="1.25883"
                           yFract="0.28066808"
                           z3="7.60896"
                           zFract="0.35019705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50243"
                           xFract="0.28460206"
                           y3="3.53423"
                           yFract="0.78799006"
                           z3="7.71481"
                           zFract="0.34774127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77574"
                           xFract="0.78317768"
                           y3="1.26156"
                           yFract="0.28127676"
                           z3="7.75949"
                           zFract="0.34996938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09481"
                           xFract="0.78705613"
                           y3="3.52278"
                           yFract="0.78543718"
                           z3="7.80607"
                           zFract="0.34458292"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37605"
                           xFract="0.4182851"
                           y3="2.11056"
                           yFract="0.47056935"
                           z3="10.02328"
                           zFract="0.45932705"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87951"
                           xFract="-0.05011492"
                           y3="1.98222"
                           yFract="0.44195473"
                           z3="8.25542"
                           zFract="0.38339131"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02918"
                           xFract="0.78124602"
                           y3="3.46085"
                           yFract="0.7716293"
                           z3="12.44052"
                           zFract="0.56338815"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38464"
                           xFract="0.62526707"
                           y3="3.74331"
                           yFract="0.83460643"
                           z3="12.65122"
                           zFract="0.57471066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04308"
                           xFract="0.13314672"
                           y3="0.61687"
                           yFract="0.13753701"
                           z3="5.39816"
                           zFract="0.25048097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35058"
                           xFract="0.13631323"
                           y3="2.86436"
                           yFract="0.6386362"
                           z3="5.49321"
                           zFract="0.24743618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63025"
                           xFract="0.63284876"
                           y3="0.62113"
                           yFract="0.13848682"
                           z3="5.53965"
                           zFract="0.24967974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90601"
                           xFract="0.63040654"
                           y3="2.86387"
                           yFract="0.63852695"
                           z3="5.65119"
                           zFract="0.24751196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23948"
                           xFract="0.29330804"
                           y3="1.25739"
                           yFract="0.28034701"
                           z3="7.60778"
                           zFract="0.35014168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50229"
                           xFract="0.28466607"
                           y3="3.53341"
                           yFract="0.78780724"
                           z3="7.71616"
                           zFract="0.3478067"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77461"
                           xFract="0.78302919"
                           y3="1.26093"
                           yFract="0.28113629"
                           z3="7.76008"
                           zFract="0.35000151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0948"
                           xFract="0.7868876"
                           y3="3.52428"
                           yFract="0.78577162"
                           z3="7.80501"
                           zFract="0.34453047"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.37398"
                           xFract="0.41786158"
                           y3="2.11077"
                           yFract="0.47061617"
                           z3="10.02409"
                           zFract="0.45937086"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87928"
                           xFract="-0.05033931"
                           y3="1.98384"
                           yFract="0.44231592"
                           z3="8.25597"
                           zFract="0.3834152"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02932"
                           xFract="0.78139415"
                           y3="3.45976"
                           yFract="0.77138627"
                           z3="12.44595"
                           zFract="0.56364559"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38539"
                           xFract="0.6254887"
                           y3="3.74262"
                           yFract="0.83445259"
                           z3="12.65697"
                           zFract="0.57498076"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04628"
                           xFract="0.13398306"
                           y3="0.61491"
                           yFract="0.13710001"
                           z3="5.40051"
                           zFract="0.25058581"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35479"
                           xFract="0.13744145"
                           y3="2.86153"
                           yFract="0.63800523"
                           z3="5.49307"
                           zFract="0.24742216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63391"
                           xFract="0.63362409"
                           y3="0.62052"
                           yFract="0.13835081"
                           z3="5.54125"
                           zFract="0.24974564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90781"
                           xFract="0.63092002"
                           y3="2.86238"
                           yFract="0.63819474"
                           z3="5.65142"
                           zFract="0.2475201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24096"
                           xFract="0.29391403"
                           y3="1.25451"
                           yFract="0.27970489"
                           z3="7.60543"
                           zFract="0.35003142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50199"
                           xFract="0.2847891"
                           y3="3.53178"
                           yFract="0.78744381"
                           z3="7.71887"
                           zFract="0.34793806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77234"
                           xFract="0.78273138"
                           y3="1.25966"
                           yFract="0.28085313"
                           z3="7.76126"
                           zFract="0.35006581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09477"
                           xFract="0.7865475"
                           y3="3.52729"
                           yFract="0.78644273"
                           z3="7.8029"
                           zFract="0.34442604"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36984"
                           xFract="0.41701455"
                           y3="2.11119"
                           yFract="0.47070981"
                           z3="10.02571"
                           zFract="0.45945849"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87881"
                           xFract="-0.05079001"
                           y3="1.98708"
                           yFract="0.44303831"
                           z3="8.25707"
                           zFract="0.38346301"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02959"
                           xFract="0.78168846"
                           y3="3.45758"
                           yFract="0.77090022"
                           z3="12.45682"
                           zFract="0.56416097"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38689"
                           xFract="0.62593196"
                           y3="3.74124"
                           yFract="0.83414491"
                           z3="12.66847"
                           zFract="0.57552095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05269"
                           xFract="0.13565766"
                           y3="0.61099"
                           yFract="0.13622601"
                           z3="5.40523"
                           zFract="0.25079641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36322"
                           xFract="0.13969983"
                           y3="2.85587"
                           yFract="0.63674328"
                           z3="5.49278"
                           zFract="0.24739361"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64123"
                           xFract="0.63517364"
                           y3="0.61931"
                           yFract="0.13808103"
                           z3="5.54445"
                           zFract="0.24987742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9114"
                           xFract="0.63194393"
                           y3="2.85941"
                           yFract="0.63753255"
                           z3="5.65189"
                           zFract="0.24753686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24393"
                           xFract="0.29512682"
                           y3="1.24876"
                           yFract="0.27842287"
                           z3="7.60073"
                           zFract="0.34981085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50139"
                           xFract="0.28503739"
                           y3="3.5285"
                           yFract="0.78671251"
                           z3="7.7243"
                           zFract="0.34820129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76781"
                           xFract="0.78213659"
                           y3="1.25713"
                           yFract="0.28028904"
                           z3="7.76362"
                           zFract="0.35019438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09473"
                           xFract="0.78587228"
                           y3="3.5333"
                           yFract="0.78778271"
                           z3="7.79867"
                           zFract="0.34421668"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36157"
                           xFract="0.41532243"
                           y3="2.11203"
                           yFract="0.4708971"
                           z3="10.02895"
                           zFract="0.45963371"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87788"
                           xFract="-0.0516906"
                           y3="1.99357"
                           yFract="0.44448532"
                           z3="8.25928"
                           zFract="0.38355905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03015"
                           xFract="0.78228207"
                           y3="3.45321"
                           yFract="0.76992589"
                           z3="12.47856"
                           zFract="0.56519168"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3899"
                           xFract="0.62682041"
                           y3="3.73848"
                           yFract="0.83352954"
                           z3="12.69148"
                           zFract="0.57660179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04806"
                           xFract="0.13444713"
                           y3="0.61383"
                           yFract="0.13685921"
                           z3="5.40182"
                           zFract="0.25064425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35712"
                           xFract="0.13806628"
                           y3="2.85996"
                           yFract="0.63765518"
                           z3="5.49299"
                           zFract="0.24741428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63594"
                           xFract="0.6340532"
                           y3="0.62019"
                           yFract="0.13827724"
                           z3="5.54213"
                           zFract="0.24978183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9088"
                           xFract="0.63120249"
                           y3="2.86156"
                           yFract="0.63801191"
                           z3="5.65155"
                           zFract="0.24752475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24178"
                           xFract="0.29424915"
                           y3="1.25292"
                           yFract="0.27935039"
                           z3="7.60413"
                           zFract="0.34997042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50182"
                           xFract="0.2848573"
                           y3="3.53087"
                           yFract="0.78724092"
                           z3="7.72038"
                           zFract="0.34801127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77109"
                           xFract="0.78256747"
                           y3="1.25896"
                           yFract="0.28069706"
                           z3="7.76192"
                           zFract="0.35010171"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09476"
                           xFract="0.7863612"
                           y3="3.52895"
                           yFract="0.78681284"
                           z3="7.80173"
                           zFract="0.34436814"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36755"
                           xFract="0.41654628"
                           y3="2.11142"
                           yFract="0.47076109"
                           z3="10.02661"
                           zFract="0.45950714"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87855"
                           xFract="-0.05104019"
                           y3="1.98888"
                           yFract="0.44343964"
                           z3="8.25768"
                           zFract="0.38348951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02975"
                           xFract="0.78185378"
                           y3="3.45637"
                           yFract="0.77063044"
                           z3="12.46283"
                           zFract="0.56444589"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38772"
                           xFract="0.62617683"
                           y3="3.74048"
                           yFract="0.83397546"
                           z3="12.67484"
                           zFract="0.57582017"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04905"
                           xFract="0.13473293"
                           y3="0.61298"
                           yFract="0.1366697"
                           z3="5.40245"
                           zFract="0.25067251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35836"
                           xFract="0.13839708"
                           y3="2.85914"
                           yFract="0.63747235"
                           z3="5.4930"
                           zFract="0.24741254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63724"
                           xFract="0.63433673"
                           y3="0.6199"
                           yFract="0.13821258"
                           z3="5.5421"
                           zFract="0.24977714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90974"
                           xFract="0.63143197"
                           y3="2.86113"
                           yFract="0.63791604"
                           z3="5.65148"
                           zFract="0.24751945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24141"
                           xFract="0.29420649"
                           y3="1.25266"
                           yFract="0.27929242"
                           z3="7.60384"
                           zFract="0.34995825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50174"
                           xFract="0.28490625"
                           y3="3.53029"
                           yFract="0.7871116"
                           z3="7.7215"
                           zFract="0.34806528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77123"
                           xFract="0.78261897"
                           y3="1.25874"
                           yFract="0.28064801"
                           z3="7.76255"
                           zFract="0.35013138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09479"
                           xFract="0.78634479"
                           y3="3.52915"
                           yFract="0.78685743"
                           z3="7.80136"
                           zFract="0.34435027"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36603"
                           xFract="0.41624354"
                           y3="2.1115"
                           yFract="0.47077893"
                           z3="10.02696"
                           zFract="0.4595279"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87836"
                           xFract="-0.05119021"
                           y3="1.9899"
                           yFract="0.44366706"
                           z3="8.25763"
                           zFract="0.383486"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03121"
                           xFract="0.78228486"
                           y3="3.45503"
                           yFract="0.77033167"
                           z3="12.46599"
                           zFract="0.56459291"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38686"
                           xFract="0.6259928"
                           y3="3.74064"
                           yFract="0.83401113"
                           z3="12.67915"
                           zFract="0.5760256"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04945"
                           xFract="0.13484913"
                           y3="0.61263"
                           yFract="0.13659166"
                           z3="5.40271"
                           zFract="0.2506842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35885"
                           xFract="0.13852846"
                           y3="2.85881"
                           yFract="0.63739878"
                           z3="5.4930"
                           zFract="0.24741168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63776"
                           xFract="0.63445059"
                           y3="0.61978"
                           yFract="0.13818582"
                           z3="5.54209"
                           zFract="0.24977537"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91012"
                           xFract="0.63152543"
                           y3="2.86095"
                           yFract="0.63787591"
                           z3="5.65146"
                           zFract="0.24751771"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24125"
                           xFract="0.29418666"
                           y3="1.25256"
                           yFract="0.27927012"
                           z3="7.60372"
                           zFract="0.34995322"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50171"
                           xFract="0.28492599"
                           y3="3.53006"
                           yFract="0.78706032"
                           z3="7.72195"
                           zFract="0.34808696"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77129"
                           xFract="0.78264056"
                           y3="1.25865"
                           yFract="0.28062794"
                           z3="7.7628"
                           zFract="0.35014314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0948"
                           xFract="0.78633784"
                           y3="3.52923"
                           yFract="0.78687527"
                           z3="7.80122"
                           zFract="0.34434351"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36541"
                           xFract="0.41612034"
                           y3="2.11153"
                           yFract="0.47078562"
                           z3="10.0271"
                           zFract="0.45953624"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87828"
                           xFract="-0.05125232"
                           y3="1.99032"
                           yFract="0.4437607"
                           z3="8.25761"
                           zFract="0.38348459"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03181"
                           xFract="0.78246083"
                           y3="3.45449"
                           yFract="0.77021128"
                           z3="12.46726"
                           zFract="0.56465196"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38652"
                           xFract="0.6259204"
                           y3="3.7407"
                           yFract="0.83402451"
                           z3="12.68089"
                           zFract="0.57610852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05007"
                           xFract="0.13505785"
                           y3="0.61183"
                           yFract="0.1364133"
                           z3="5.4030"
                           zFract="0.25069742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35954"
                           xFract="0.13870961"
                           y3="2.85838"
                           yFract="0.6373029"
                           z3="5.4931"
                           zFract="0.24741512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63873"
                           xFract="0.63467255"
                           y3="0.61947"
                           yFract="0.13811671"
                           z3="5.54154"
                           zFract="0.24974716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91114"
                           xFract="0.63175261"
                           y3="2.86068"
                           yFract="0.63781571"
                           z3="5.65129"
                           zFract="0.2475072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24017"
                           xFract="0.29392012"
                           y3="1.25308"
                           yFract="0.27938606"
                           z3="7.60405"
                           zFract="0.34997102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50168"
                           xFract="0.28496795"
                           y3="3.52963"
                           yFract="0.78696445"
                           z3="7.72293"
                           zFract="0.34813398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77225"
                           xFract="0.78281949"
                           y3="1.25871"
                           yFract="0.28064132"
                           z3="7.76345"
                           zFract="0.35017092"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09488"
                           xFract="0.78642661"
                           y3="3.52857"
                           yFract="0.78672811"
                           z3="7.80128"
                           zFract="0.34434721"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36416"
                           xFract="0.41588201"
                           y3="2.1115"
                           yFract="0.47077893"
                           z3="10.0272"
                           zFract="0.45954461"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87811"
                           xFract="-0.05135849"
                           y3="1.99098"
                           yFract="0.44390786"
                           z3="8.25715"
                           zFract="0.38346229"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03182"
                           xFract="0.78251941"
                           y3="3.45398"
                           yFract="0.77009757"
                           z3="12.46998"
                           zFract="0.56478103"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38698"
                           xFract="0.6260482"
                           y3="3.74035"
                           yFract="0.83394647"
                           z3="12.68379"
                           zFract="0.57624451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05193"
                           xFract="0.13568732"
                           y3="0.6094"
                           yFract="0.1358715"
                           z3="5.40388"
                           zFract="0.25073761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36159"
                           xFract="0.13924921"
                           y3="2.85709"
                           yFract="0.63701529"
                           z3="5.49339"
                           zFract="0.24742504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64164"
                           xFract="0.63533954"
                           y3="0.61853"
                           yFract="0.13790712"
                           z3="5.53987"
                           zFract="0.24966159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91421"
                           xFract="0.6324372"
                           y3="2.85986"
                           yFract="0.63763288"
                           z3="5.65079"
                           zFract="0.24747614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2369"
                           xFract="0.29311245"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.60502"
                           zFract="0.35002356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50159"
                           xFract="0.28509604"
                           y3="3.52832"
                           yFract="0.78667237"
                           z3="7.72589"
                           zFract="0.34827599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77512"
                           xFract="0.78335547"
                           y3="1.25888"
                           yFract="0.28067922"
                           z3="7.76541"
                           zFract="0.35025477"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09511"
                           xFract="0.78668987"
                           y3="3.5266"
                           yFract="0.78628888"
                           z3="7.80146"
                           zFract="0.34435832"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3604"
                           xFract="0.41516731"
                           y3="2.11139"
                           yFract="0.47075441"
                           z3="10.02751"
                           zFract="0.45957026"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8776"
                           xFract="-0.05167588"
                           y3="1.99295"
                           yFract="0.44434709"
                           z3="8.25578"
                           zFract="0.38339587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03185"
                           xFract="0.78269735"
                           y3="3.45243"
                           yFract="0.76975198"
                           z3="12.47812"
                           zFract="0.56516733"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38839"
                           xFract="0.62643852"
                           y3="3.73929"
                           yFract="0.83371013"
                           z3="12.69248"
                           zFract="0.57665194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05264"
                           xFract="0.13592676"
                           y3="0.60848"
                           yFract="0.13566638"
                           z3="5.40421"
                           zFract="0.25075265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36236"
                           xFract="0.13945138"
                           y3="2.85661"
                           yFract="0.63690827"
                           z3="5.49351"
                           zFract="0.24742927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64274"
                           xFract="0.63559107"
                           y3="0.61818"
                           yFract="0.13782909"
                           z3="5.53924"
                           zFract="0.2496293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91538"
                           xFract="0.63269894"
                           y3="2.85954"
                           yFract="0.63756154"
                           z3="5.6506"
                           zFract="0.24746434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23566"
                           xFract="0.29280609"
                           y3="1.25526"
                           yFract="0.27987211"
                           z3="7.60539"
                           zFract="0.35004358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50155"
                           xFract="0.28514273"
                           y3="3.52783"
                           yFract="0.78656312"
                           z3="7.72701"
                           zFract="0.34832973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7762"
                           xFract="0.7835576"
                           y3="1.25894"
                           yFract="0.2806926"
                           z3="7.76615"
                           zFract="0.35028644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09519"
                           xFract="0.78678863"
                           y3="3.52585"
                           yFract="0.78612166"
                           z3="7.80153"
                           zFract="0.34436264"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35897"
                           xFract="0.4148953"
                           y3="2.11135"
                           yFract="0.47074549"
                           z3="10.02763"
                           zFract="0.45958011"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87741"
                           xFract="-0.05179591"
                           y3="1.9937"
                           yFract="0.44451431"
                           z3="8.25526"
                           zFract="0.38337065"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03186"
                           xFract="0.78276481"
                           y3="3.45184"
                           yFract="0.76962043"
                           z3="12.48121"
                           zFract="0.56531398"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38892"
                           xFract="0.62658541"
                           y3="3.73889"
                           yFract="0.83362095"
                           z3="12.69577"
                           zFract="0.5768062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05315"
                           xFract="0.13613309"
                           y3="0.60751"
                           yFract="0.13545011"
                           z3="5.40422"
                           zFract="0.25075327"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36275"
                           xFract="0.13954011"
                           y3="2.85649"
                           yFract="0.63688151"
                           z3="5.49375"
                           zFract="0.24743967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64333"
                           xFract="0.63575289"
                           y3="0.61775"
                           yFract="0.13773322"
                           z3="5.53908"
                           zFract="0.24962077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91645"
                           xFract="0.63293912"
                           y3="2.85924"
                           yFract="0.63749465"
                           z3="5.65063"
                           zFract="0.24746317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23598"
                           xFract="0.2928524"
                           y3="1.2554"
                           yFract="0.27990332"
                           z3="7.6059"
                           zFract="0.35006647"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50171"
                           xFract="0.28520032"
                           y3="3.52759"
                           yFract="0.78650961"
                           z3="7.72745"
                           zFract="0.34835041"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77617"
                           xFract="0.78361066"
                           y3="1.25841"
                           yFract="0.28057443"
                           z3="7.76608"
                           zFract="0.35028411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09527"
                           xFract="0.78675523"
                           y3="3.52629"
                           yFract="0.78621977"
                           z3="7.80147"
                           zFract="0.34435885"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35772"
                           xFract="0.4146814"
                           y3="2.1111"
                           yFract="0.47068975"
                           z3="10.02777"
                           zFract="0.45959074"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87698"
                           xFract="-0.05193346"
                           y3="1.99419"
                           yFract="0.44462356"
                           z3="8.25554"
                           zFract="0.38338428"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03171"
                           xFract="0.78278579"
                           y3="3.45139"
                           yFract="0.7695201"
                           z3="12.48401"
                           zFract="0.56544718"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.38957"
                           xFract="0.62675661"
                           y3="3.73848"
                           yFract="0.83352954"
                           z3="12.69872"
                           zFract="0.5769441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05469"
                           xFract="0.13675179"
                           y3="0.60462"
                           yFract="0.13480576"
                           z3="5.40425"
                           zFract="0.25075507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36389"
                           xFract="0.13979715"
                           y3="2.85616"
                           yFract="0.63680793"
                           z3="5.49446"
                           zFract="0.2474704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64511"
                           xFract="0.63623807"
                           y3="0.61648"
                           yFract="0.13745006"
                           z3="5.53859"
                           zFract="0.24959465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91966"
                           xFract="0.63366077"
                           y3="2.85833"
                           yFract="0.63729176"
                           z3="5.65072"
                           zFract="0.24745967"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23692"
                           xFract="0.2929886"
                           y3="1.25581"
                           yFract="0.27999474"
                           z3="7.60745"
                           zFract="0.35013615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50219"
                           xFract="0.28537308"
                           y3="3.52687"
                           yFract="0.78634908"
                           z3="7.72875"
                           zFract="0.34841152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77608"
                           xFract="0.78377207"
                           y3="1.2568"
                           yFract="0.28021547"
                           z3="7.76587"
                           zFract="0.35027716"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09551"
                           xFract="0.78665502"
                           y3="3.52761"
                           yFract="0.78651407"
                           z3="7.80128"
                           zFract="0.34434699"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35398"
                           xFract="0.41404498"
                           y3="2.11032"
                           yFract="0.47051584"
                           z3="10.02821"
                           zFract="0.45962358"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87569"
                           xFract="-0.05234834"
                           y3="1.99568"
                           yFract="0.44495576"
                           z3="8.25637"
                           zFract="0.38342464"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03125"
                           xFract="0.78284791"
                           y3="3.45003"
                           yFract="0.76921688"
                           z3="12.49239"
                           zFract="0.5658459"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3915"
                           xFract="0.62726523"
                           y3="3.73726"
                           yFract="0.83325753"
                           z3="12.70754"
                           zFract="0.57735643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05494"
                           xFract="0.13684788"
                           y3="0.60419"
                           yFract="0.13470989"
                           z3="5.40425"
                           zFract="0.25075507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36406"
                           xFract="0.1398389"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.49459"
                           zFract="0.24747618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64532"
                           xFract="0.63629643"
                           y3="0.61632"
                           yFract="0.13741438"
                           z3="5.53856"
                           zFract="0.2495929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9201"
                           xFract="0.63376805"
                           y3="2.85813"
                           yFract="0.63724716"
                           z3="5.65075"
                           zFract="0.24746015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23713"
                           xFract="0.29302475"
                           y3="1.25585"
                           yFract="0.28000366"
                           z3="7.60769"
                           zFract="0.35014679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5023"
                           xFract="0.28540434"
                           y3="3.52678"
                           yFract="0.78632902"
                           z3="7.72888"
                           zFract="0.34841749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77602"
                           xFract="0.78378935"
                           y3="1.25654"
                           yFract="0.2801575"
                           z3="7.76576"
                           zFract="0.35027258"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09555"
                           xFract="0.78663499"
                           y3="3.52786"
                           yFract="0.78656981"
                           z3="7.80127"
                           zFract="0.34434599"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35342"
                           xFract="0.41395226"
                           y3="2.11018"
                           yFract="0.47048462"
                           z3="10.02831"
                           zFract="0.45963014"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87545"
                           xFract="-0.05241695"
                           y3="1.99588"
                           yFract="0.44500036"
                           z3="8.25653"
                           zFract="0.38343255"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03156"
                           xFract="0.78295115"
                           y3="3.44964"
                           yFract="0.76912992"
                           z3="12.49361"
                           zFract="0.56590318"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39143"
                           xFract="0.62725392"
                           y3="3.73724"
                           yFract="0.83325307"
                           z3="12.70911"
                           zFract="0.57743069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05571"
                           xFract="0.13713779"
                           y3="0.60292"
                           yFract="0.13442673"
                           z3="5.40425"
                           zFract="0.25075497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36458"
                           xFract="0.13996276"
                           y3="2.85587"
                           yFract="0.63674328"
                           z3="5.49497"
                           zFract="0.24749294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64595"
                           xFract="0.63647043"
                           y3="0.61585"
                           yFract="0.13730959"
                           z3="5.53848"
                           zFract="0.24958809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92143"
                           xFract="0.6340907"
                           y3="2.85754"
                           yFract="0.63711562"
                           z3="5.65087"
                           zFract="0.24746295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23775"
                           xFract="0.29313129"
                           y3="1.25597"
                           yFract="0.28003041"
                           z3="7.60841"
                           zFract="0.35017875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50266"
                           xFract="0.28550393"
                           y3="3.52651"
                           yFract="0.78626882"
                           z3="7.72927"
                           zFract="0.34843529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77585"
                           xFract="0.78384089"
                           y3="1.25578"
                           yFract="0.27998805"
                           z3="7.76546"
                           zFract="0.35026019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09566"
                           xFract="0.78657074"
                           y3="3.52863"
                           yFract="0.78674149"
                           z3="7.80123"
                           zFract="0.3443425"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35174"
                           xFract="0.41367523"
                           y3="2.10975"
                           yFract="0.47038875"
                           z3="10.02859"
                           zFract="0.45964891"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87475"
                           xFract="-0.05261892"
                           y3="1.99648"
                           yFract="0.44513413"
                           z3="8.25703"
                           zFract="0.38345714"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03248"
                           xFract="0.78325896"
                           y3="3.44847"
                           yFract="0.76886906"
                           z3="12.49727"
                           zFract="0.56607504"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39121"
                           xFract="0.62721916"
                           y3="3.73717"
                           yFract="0.83323746"
                           z3="12.71379"
                           zFract="0.5776521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05724"
                           xFract="0.13771679"
                           y3="0.60037"
                           yFract="0.13385818"
                           z3="5.40425"
                           zFract="0.25075481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36562"
                           xFract="0.14021047"
                           y3="2.85545"
                           yFract="0.63664963"
                           z3="5.49573"
                           zFract="0.24752648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64721"
                           xFract="0.63681731"
                           y3="0.61492"
                           yFract="0.13710224"
                           z3="5.53832"
                           zFract="0.24957847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92409"
                           xFract="0.6347349"
                           y3="2.85637"
                           yFract="0.63685476"
                           z3="5.65109"
                           zFract="0.24746761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23899"
                           xFract="0.29334547"
                           y3="1.2562"
                           yFract="0.28008169"
                           z3="7.60985"
                           zFract="0.35024269"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50336"
                           xFract="0.28569812"
                           y3="3.52598"
                           yFract="0.78615065"
                           z3="7.73003"
                           zFract="0.34846999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77551"
                           xFract="0.78394619"
                           y3="1.25424"
                           yFract="0.27964469"
                           z3="7.76485"
                           zFract="0.35023499"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09588"
                           xFract="0.78644224"
                           y3="3.53017"
                           yFract="0.78708485"
                           z3="7.80116"
                           zFract="0.34433599"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34839"
                           xFract="0.41312198"
                           y3="2.1089"
                           yFract="0.47019924"
                           z3="10.02916"
                           zFract="0.45968687"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87335"
                           xFract="-0.05302174"
                           y3="1.99767"
                           yFract="0.44539945"
                           z3="8.25801"
                           zFract="0.3835054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03434"
                           xFract="0.78387844"
                           y3="3.44613"
                           yFract="0.76834734"
                           z3="12.5046"
                           zFract="0.56641919"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39078"
                           xFract="0.62714936"
                           y3="3.73705"
                           yFract="0.83321071"
                           z3="12.72316"
                           zFract="0.57809534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05626"
                           xFract="0.13734519"
                           y3="0.60201"
                           yFract="0.13422383"
                           z3="5.40425"
                           zFract="0.2507549"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36495"
                           xFract="0.14005095"
                           y3="2.85572"
                           yFract="0.63670983"
                           z3="5.49524"
                           zFract="0.24750486"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6464"
                           xFract="0.63659408"
                           y3="0.61552"
                           yFract="0.13723602"
                           z3="5.53842"
                           zFract="0.24958452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92238"
                           xFract="0.63432101"
                           y3="2.85712"
                           yFract="0.63702197"
                           z3="5.65095"
                           zFract="0.24746469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23819"
                           xFract="0.29320747"
                           y3="1.25605"
                           yFract="0.28004825"
                           z3="7.60892"
                           zFract="0.3502014"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50291"
                           xFract="0.28557336"
                           y3="3.52632"
                           yFract="0.78622646"
                           z3="7.72954"
                           zFract="0.34844761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77573"
                           xFract="0.78387877"
                           y3="1.25523"
                           yFract="0.27986542"
                           z3="7.76524"
                           zFract="0.35025109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09574"
                           xFract="0.78652512"
                           y3="3.52918"
                           yFract="0.78686412"
                           z3="7.8012"
                           zFract="0.34433993"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35055"
                           xFract="0.41347959"
                           y3="2.10944"
                           yFract="0.47031963"
                           z3="10.0288"
                           zFract="0.45966276"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87425"
                           xFract="-0.05276223"
                           y3="1.9969"
                           yFract="0.44522778"
                           z3="8.25738"
                           zFract="0.38347438"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03314"
                           xFract="0.78347874"
                           y3="3.44764"
                           yFract="0.768684"
                           z3="12.49989"
                           zFract="0.56619806"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39106"
                           xFract="0.62719461"
                           y3="3.73713"
                           yFract="0.83322854"
                           z3="12.71713"
                           zFract="0.57781008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05665"
                           xFract="0.13747056"
                           y3="0.60156"
                           yFract="0.1341235"
                           z3="5.40429"
                           zFract="0.25075641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36519"
                           xFract="0.14011956"
                           y3="2.85552"
                           yFract="0.63666524"
                           z3="5.49542"
                           zFract="0.24751298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64653"
                           xFract="0.63662477"
                           y3="0.61547"
                           yFract="0.13722487"
                           z3="5.53846"
                           zFract="0.24958611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92281"
                           xFract="0.63444635"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.65105"
                           zFract="0.24746879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23838"
                           xFract="0.29323976"
                           y3="1.25609"
                           yFract="0.28005717"
                           z3="7.60925"
                           zFract="0.35021634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50316"
                           xFract="0.28562947"
                           y3="3.52625"
                           yFract="0.78621085"
                           z3="7.72956"
                           zFract="0.34844795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77571"
                           xFract="0.78390045"
                           y3="1.2550"
                           yFract="0.27981414"
                           z3="7.76503"
                           zFract="0.35024163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09579"
                           xFract="0.7865048"
                           y3="3.52945"
                           yFract="0.78692432"
                           z3="7.80127"
                           zFract="0.34434264"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3499"
                           xFract="0.41337947"
                           y3="2.10921"
                           yFract="0.47026835"
                           z3="10.02899"
                           zFract="0.45967398"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87389"
                           xFract="-0.05285182"
                           y3="1.99708"
                           yFract="0.44526791"
                           z3="8.25756"
                           zFract="0.38348361"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03319"
                           xFract="0.78353172"
                           y3="3.44725"
                           yFract="0.76859705"
                           z3="12.50176"
                           zFract="0.56628673"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39134"
                           xFract="0.62727095"
                           y3="3.73693"
                           yFract="0.83318395"
                           z3="12.71924"
                           zFract="0.57790909"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05782"
                           xFract="0.13784558"
                           y3="0.60022"
                           yFract="0.13382474"
                           z3="5.4044"
                           zFract="0.25076046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3659"
                           xFract="0.14032235"
                           y3="2.85493"
                           yFract="0.63653369"
                           z3="5.49593"
                           zFract="0.24753597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64692"
                           xFract="0.63671904"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.53858"
                           zFract="0.24959093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92411"
                           xFract="0.63482762"
                           y3="2.85557"
                           yFract="0.63667639"
                           z3="5.65136"
                           zFract="0.24748161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23895"
                           xFract="0.29333552"
                           y3="1.25622"
                           yFract="0.28008615"
                           z3="7.61023"
                           zFract="0.35026068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50392"
                           xFract="0.28580194"
                           y3="3.52602"
                           yFract="0.78615957"
                           z3="7.72961"
                           zFract="0.3484485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77567"
                           xFract="0.78397046"
                           y3="1.2543"
                           yFract="0.27965807"
                           z3="7.76439"
                           zFract="0.35021274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09595"
                           xFract="0.78644577"
                           y3="3.53026"
                           yFract="0.78710492"
                           z3="7.80146"
                           zFract="0.34434978"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34798"
                           xFract="0.41308825"
                           y3="2.10849"
                           yFract="0.47010782"
                           z3="10.02958"
                           zFract="0.45970854"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87279"
                           xFract="-0.05312223"
                           y3="1.9976"
                           yFract="0.44538385"
                           z3="8.2581"
                           zFract="0.38351137"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03333"
                           xFract="0.78368651"
                           y3="3.4461"
                           yFract="0.76834065"
                           z3="12.50736"
                           zFract="0.56655229"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39217"
                           xFract="0.62749694"
                           y3="3.73634"
                           yFract="0.8330524"
                           z3="12.72557"
                           zFract="0.57820614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06017"
                           xFract="0.13859755"
                           y3="0.59754"
                           yFract="0.1332272"
                           z3="5.40463"
                           zFract="0.250769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36732"
                           xFract="0.14072793"
                           y3="2.85375"
                           yFract="0.6362706"
                           z3="5.49696"
                           zFract="0.24758241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64772"
                           xFract="0.63690925"
                           y3="0.61498"
                           yFract="0.13711562"
                           z3="5.53882"
                           zFract="0.24960047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9267"
                           xFract="0.635586"
                           y3="2.85325"
                           yFract="0.63615912"
                           z3="5.65197"
                           zFract="0.24750678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24009"
                           xFract="0.29352926"
                           y3="1.25646"
                           yFract="0.28013966"
                           z3="7.61219"
                           zFract="0.35034941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50543"
                           xFract="0.28614385"
                           y3="3.52557"
                           yFract="0.78605924"
                           z3="7.72972"
                           zFract="0.34845008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77558"
                           xFract="0.78410744"
                           y3="1.25291"
                           yFract="0.27934816"
                           z3="7.76311"
                           zFract="0.35015497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09625"
                           xFract="0.78632496"
                           y3="3.53187"
                           yFract="0.78746388"
                           z3="7.80184"
                           zFract="0.34436415"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34413"
                           xFract="0.41250275"
                           y3="2.10706"
                           yFract="0.46978899"
                           z3="10.03075"
                           zFract="0.4597772"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8706"
                           xFract="-0.05366001"
                           y3="1.99863"
                           yFract="0.4456135"
                           z3="8.25919"
                           zFract="0.38356737"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03362"
                           xFract="0.7839969"
                           y3="3.44381"
                           yFract="0.76783007"
                           z3="12.51856"
                           zFract="0.56708335"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39384"
                           xFract="0.62794974"
                           y3="3.73517"
                           yFract="0.83279154"
                           z3="12.73821"
                           zFract="0.57879925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06085"
                           xFract="0.13874345"
                           y3="0.59741"
                           yFract="0.13319822"
                           z3="5.40477"
                           zFract="0.25077386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36767"
                           xFract="0.14086112"
                           y3="2.85316"
                           yFract="0.63613906"
                           z3="5.49712"
                           zFract="0.24758992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.63686799"
                           y3="0.61516"
                           yFract="0.13715575"
                           z3="5.5389"
                           zFract="0.24960426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92698"
                           xFract="0.63573787"
                           y3="2.85237"
                           yFract="0.63596292"
                           z3="5.65213"
                           zFract="0.24751498"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23929"
                           xFract="0.29333239"
                           y3="1.25684"
                           yFract="0.28022439"
                           z3="7.6128"
                           zFract="0.35037984"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50602"
                           xFract="0.2862668"
                           y3="3.52549"
                           yFract="0.7860414"
                           z3="7.72953"
                           zFract="0.34843955"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77633"
                           xFract="0.78420801"
                           y3="1.25331"
                           yFract="0.27943734"
                           z3="7.76293"
                           zFract="0.35014365"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09639"
                           xFract="0.78641978"
                           y3="3.53126"
                           yFract="0.78732788"
                           z3="7.80236"
                           zFract="0.34438928"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3435"
                           xFract="0.41244204"
                           y3="2.10651"
                           yFract="0.46966636"
                           z3="10.0312"
                           zFract="0.45980116"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87002"
                           xFract="-0.05376659"
                           y3="1.99858"
                           yFract="0.44560235"
                           z3="8.25895"
                           zFract="0.38355781"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03319"
                           xFract="0.78397264"
                           y3="3.44328"
                           yFract="0.7677119"
                           z3="12.52235"
                           zFract="0.56726417"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39485"
                           xFract="0.62821053"
                           y3="3.73458"
                           yFract="0.83266"
                           z3="12.74218"
                           zFract="0.5789845"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06136"
                           xFract="0.13885205"
                           y3="0.59732"
                           yFract="0.13317815"
                           z3="5.40487"
                           zFract="0.25077725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36793"
                           xFract="0.14096026"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.49724"
                           zFract="0.24759557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.63683891"
                           y3="0.6153"
                           yFract="0.13718696"
                           z3="5.53896"
                           zFract="0.24960706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92718"
                           xFract="0.63584984"
                           y3="2.85171"
                           yFract="0.63581576"
                           z3="5.65224"
                           zFract="0.24752069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2387"
                           xFract="0.29318723"
                           y3="1.25712"
                           yFract="0.28028682"
                           z3="7.61325"
                           zFract="0.35040229"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50645"
                           xFract="0.28635659"
                           y3="3.52543"
                           yFract="0.78602802"
                           z3="7.72939"
                           zFract="0.34843181"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77688"
                           xFract="0.78428102"
                           y3="1.25361"
                           yFract="0.27950423"
                           z3="7.7628"
                           zFract="0.35013543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09649"
                           xFract="0.78648909"
                           y3="3.53081"
                           yFract="0.78722754"
                           z3="7.80275"
                           zFract="0.34440813"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34303"
                           xFract="0.4123956"
                           y3="2.10611"
                           yFract="0.46957718"
                           z3="10.03153"
                           zFract="0.45981874"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86958"
                           xFract="-0.05384721"
                           y3="1.99854"
                           yFract="0.44559343"
                           z3="8.25877"
                           zFract="0.38355066"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03287"
                           xFract="0.78395408"
                           y3="3.44289"
                           yFract="0.76762495"
                           z3="12.52516"
                           zFract="0.56739824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3956"
                           xFract="0.6284044"
                           y3="3.73414"
                           yFract="0.83256189"
                           z3="12.74511"
                           zFract="0.57912122"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06237"
                           xFract="0.13906841"
                           y3="0.59713"
                           yFract="0.13313579"
                           z3="5.40508"
                           zFract="0.25078455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36845"
                           xFract="0.14115741"
                           y3="2.85185"
                           yFract="0.63584698"
                           z3="5.49748"
                           zFract="0.24760684"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64738"
                           xFract="0.63677688"
                           y3="0.61558"
                           yFract="0.13724939"
                           z3="5.53909"
                           zFract="0.24961318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92759"
                           xFract="0.63607348"
                           y3="2.85041"
                           yFract="0.63552592"
                           z3="5.65248"
                           zFract="0.247533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23752"
                           xFract="0.29289691"
                           y3="1.25768"
                           yFract="0.28041167"
                           z3="7.61415"
                           zFract="0.3504472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50732"
                           xFract="0.28653701"
                           y3="3.52532"
                           yFract="0.7860035"
                           z3="7.72911"
                           zFract="0.34841628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77799"
                           xFract="0.78443009"
                           y3="1.2542"
                           yFract="0.27963577"
                           z3="7.76254"
                           zFract="0.35011898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0967"
                           xFract="0.78663075"
                           y3="3.5299"
                           yFract="0.78702465"
                           z3="7.80353"
                           zFract="0.34444582"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3421"
                           xFract="0.41230465"
                           y3="2.10531"
                           yFract="0.46939881"
                           z3="10.0322"
                           zFract="0.45985435"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86871"
                           xFract="-0.05400653"
                           y3="1.99846"
                           yFract="0.44557559"
                           z3="8.25842"
                           zFract="0.3835368"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03224"
                           xFract="0.78391892"
                           y3="3.44211"
                           yFract="0.76745104"
                           z3="12.53076"
                           zFract="0.5676654"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39709"
                           xFract="0.62878908"
                           y3="3.73327"
                           yFract="0.83236792"
                           z3="12.75097"
                           zFract="0.57939467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06182"
                           xFract="0.13895097"
                           y3="0.59723"
                           yFract="0.13315809"
                           z3="5.40497"
                           zFract="0.25078079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36817"
                           xFract="0.14105108"
                           y3="2.85232"
                           yFract="0.63595177"
                           z3="5.49735"
                           zFract="0.24760073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64747"
                           xFract="0.63681094"
                           y3="0.61543"
                           yFract="0.13721595"
                           z3="5.53902"
                           zFract="0.24960987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92737"
                           xFract="0.6359521"
                           y3="2.85112"
                           yFract="0.63568422"
                           z3="5.65235"
                           zFract="0.24752632"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23816"
                           xFract="0.29305507"
                           y3="1.25737"
                           yFract="0.28034255"
                           z3="7.61366"
                           zFract="0.35042277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50685"
                           xFract="0.28643948"
                           y3="3.52538"
                           yFract="0.78601687"
                           z3="7.72927"
                           zFract="0.34842508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77739"
                           xFract="0.78434964"
                           y3="1.25388"
                           yFract="0.27956443"
                           z3="7.76268"
                           zFract="0.35012785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09658"
                           xFract="0.78655313"
                           y3="3.53039"
                           yFract="0.7871339"
                           z3="7.80311"
                           zFract="0.34442555"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3426"
                           xFract="0.41235245"
                           y3="2.10575"
                           yFract="0.46949691"
                           z3="10.03184"
                           zFract="0.4598352"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86918"
                           xFract="-0.0539201"
                           y3="1.9985"
                           yFract="0.44558451"
                           z3="8.25861"
                           zFract="0.38354433"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03258"
                           xFract="0.783938"
                           y3="3.44253"
                           yFract="0.76754468"
                           z3="12.52771"
                           zFract="0.56751991"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39628"
                           xFract="0.62858029"
                           y3="3.73374"
                           yFract="0.83247271"
                           z3="12.74778"
                           zFract="0.57924582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06215"
                           xFract="0.13900811"
                           y3="0.59729"
                           yFract="0.13317146"
                           z3="5.40504"
                           zFract="0.25078304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36831"
                           xFract="0.14111258"
                           y3="2.85201"
                           yFract="0.63588265"
                           z3="5.4974"
                           zFract="0.2476032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64735"
                           xFract="0.63677885"
                           y3="0.61551"
                           yFract="0.13723379"
                           z3="5.53912"
                           zFract="0.2496148"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92742"
                           xFract="0.63601285"
                           y3="2.85066"
                           yFract="0.63558166"
                           z3="5.65241"
                           zFract="0.24752977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23762"
                           xFract="0.29292624"
                           y3="1.25759"
                           yFract="0.28039161"
                           z3="7.61399"
                           zFract="0.35043952"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50718"
                           xFract="0.28650772"
                           y3="3.52534"
                           yFract="0.78600796"
                           z3="7.72913"
                           zFract="0.3484176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77781"
                           xFract="0.7843964"
                           y3="1.25419"
                           yFract="0.27963354"
                           z3="7.76259"
                           zFract="0.35012188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0967"
                           xFract="0.78662298"
                           y3="3.52997"
                           yFract="0.78704026"
                           z3="7.80344"
                           zFract="0.34444146"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3424"
                           xFract="0.41235154"
                           y3="2.10541"
                           yFract="0.46942111"
                           z3="10.03208"
                           zFract="0.45984766"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86889"
                           xFract="-0.05396506"
                           y3="1.9984"
                           yFract="0.44556221"
                           z3="8.25845"
                           zFract="0.38353779"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0329"
                           xFract="0.78406317"
                           y3="3.44196"
                           yFract="0.76741759"
                           z3="12.52972"
                           zFract="0.56761471"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39629"
                           xFract="0.6285911"
                           y3="3.73366"
                           yFract="0.83245487"
                           z3="12.7503"
                           zFract="0.57936474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06315"
                           xFract="0.13918367"
                           y3="0.59745"
                           yFract="0.13320714"
                           z3="5.40525"
                           zFract="0.25078978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36874"
                           xFract="0.14130011"
                           y3="2.85107"
                           yFract="0.63567307"
                           z3="5.49754"
                           zFract="0.24761013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64701"
                           xFract="0.63668758"
                           y3="0.61574"
                           yFract="0.13728507"
                           z3="5.53941"
                           zFract="0.24962907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92756"
                           xFract="0.63619429"
                           y3="2.84927"
                           yFract="0.63527174"
                           z3="5.65258"
                           zFract="0.2475397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23598"
                           xFract="0.29253921"
                           y3="1.25822"
                           yFract="0.28053207"
                           z3="7.61498"
                           zFract="0.35048987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50818"
                           xFract="0.28671549"
                           y3="3.52521"
                           yFract="0.78597897"
                           z3="7.72874"
                           zFract="0.34839654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77907"
                           xFract="0.78453449"
                           y3="1.25514"
                           yFract="0.27984536"
                           z3="7.7623"
                           zFract="0.35010298"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09703"
                           xFract="0.78682561"
                           y3="3.52872"
                           yFract="0.78676156"
                           z3="7.80443"
                           zFract="0.34448927"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34178"
                           xFract="0.41234607"
                           y3="2.10438"
                           yFract="0.46919146"
                           z3="10.03279"
                           zFract="0.45988465"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86801"
                           xFract="-0.05410076"
                           y3="1.99809"
                           yFract="0.4454931"
                           z3="8.25797"
                           zFract="0.38351822"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03384"
                           xFract="0.78443482"
                           y3="3.44025"
                           yFract="0.76703633"
                           z3="12.53575"
                           zFract="0.56789916"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39631"
                           xFract="0.62862052"
                           y3="3.73343"
                           yFract="0.83240359"
                           z3="12.75786"
                           zFract="0.57972152"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0631"
                           xFract="0.13915956"
                           y3="0.59758"
                           yFract="0.13323612"
                           z3="5.40522"
                           zFract="0.2507883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36867"
                           xFract="0.1412788"
                           y3="2.85114"
                           yFract="0.63568868"
                           z3="5.4975"
                           zFract="0.24760833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64695"
                           xFract="0.63669264"
                           y3="0.61559"
                           yFract="0.13725162"
                           z3="5.5396"
                           zFract="0.24963845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92744"
                           xFract="0.63616887"
                           y3="2.84929"
                           yFract="0.6352762"
                           z3="5.65253"
                           zFract="0.24753766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23602"
                           xFract="0.29256027"
                           y3="1.2581"
                           yFract="0.28050532"
                           z3="7.61502"
                           zFract="0.35049185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50822"
                           xFract="0.28672655"
                           y3="3.52518"
                           yFract="0.78597228"
                           z3="7.72869"
                           zFract="0.34839412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77887"
                           xFract="0.78449249"
                           y3="1.25517"
                           yFract="0.27985204"
                           z3="7.76221"
                           zFract="0.35009926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09715"
                           xFract="0.78683992"
                           y3="3.5288"
                           yFract="0.78677939"
                           z3="7.80446"
                           zFract="0.34449021"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34195"
                           xFract="0.41239782"
                           y3="2.10421"
                           yFract="0.46915356"
                           z3="10.03281"
                           zFract="0.45988538"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86801"
                           xFract="-0.05408966"
                           y3="1.99799"
                           yFract="0.4454708"
                           z3="8.25809"
                           zFract="0.38352404"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03391"
                           xFract="0.78447056"
                           y3="3.44005"
                           yFract="0.76699174"
                           z3="12.5365"
                           zFract="0.56793466"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39634"
                           xFract="0.62863076"
                           y3="3.73339"
                           yFract="0.83239467"
                           z3="12.7588"
                           zFract="0.57976582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06294"
                           xFract="0.13908421"
                           y3="0.59798"
                           yFract="0.13332531"
                           z3="5.40513"
                           zFract="0.25078385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36845"
                           xFract="0.14121405"
                           y3="2.85134"
                           yFract="0.63573327"
                           z3="5.49739"
                           zFract="0.24760344"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64676"
                           xFract="0.63670699"
                           y3="0.61513"
                           yFract="0.13714906"
                           z3="5.54017"
                           zFract="0.24966664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92708"
                           xFract="0.6360915"
                           y3="2.84936"
                           yFract="0.63529181"
                           z3="5.65239"
                           zFract="0.24753198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23615"
                           xFract="0.29262316"
                           y3="1.25776"
                           yFract="0.28042951"
                           z3="7.61512"
                           zFract="0.35049675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50834"
                           xFract="0.28675863"
                           y3="3.5251"
                           yFract="0.78595444"
                           z3="7.72854"
                           zFract="0.34838683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77828"
                           xFract="0.78436732"
                           y3="1.25527"
                           yFract="0.27987434"
                           z3="7.76194"
                           zFract="0.35008807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09751"
                           xFract="0.78688286"
                           y3="3.52904"
                           yFract="0.78683291"
                           z3="7.80455"
                           zFract="0.34449301"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34246"
                           xFract="0.41255417"
                           y3="2.10369"
                           yFract="0.46903762"
                           z3="10.03285"
                           zFract="0.45988667"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86799"
                           xFract="-0.05406021"
                           y3="1.99769"
                           yFract="0.44540391"
                           z3="8.25845"
                           zFract="0.38354158"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03411"
                           xFract="0.78457476"
                           y3="3.43946"
                           yFract="0.7668602"
                           z3="12.53874"
                           zFract="0.56804068"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39642"
                           xFract="0.62865955"
                           y3="3.73327"
                           yFract="0.83236792"
                           z3="12.7616"
                           zFract="0.57989781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06262"
                           xFract="0.13893349"
                           y3="0.59878"
                           yFract="0.13350367"
                           z3="5.40494"
                           zFract="0.25077448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36801"
                           xFract="0.14108567"
                           y3="2.85173"
                           yFract="0.63582022"
                           z3="5.49716"
                           zFract="0.24759322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64639"
                           xFract="0.63673764"
                           y3="0.61421"
                           yFract="0.13694394"
                           z3="5.5413"
                           zFract="0.24972252"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92636"
                           xFract="0.63593787"
                           y3="2.84949"
                           yFract="0.63532079"
                           z3="5.6521"
                           zFract="0.24752017"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2364"
                           xFract="0.29274702"
                           y3="1.25708"
                           yFract="0.2802779"
                           z3="7.61532"
                           zFract="0.3505066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50858"
                           xFract="0.2868228"
                           y3="3.52494"
                           yFract="0.78591877"
                           z3="7.72823"
                           zFract="0.34837179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77711"
                           xFract="0.78411891"
                           y3="1.25547"
                           yFract="0.27991893"
                           z3="7.76139"
                           zFract="0.35006518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09822"
                           xFract="0.78696682"
                           y3="3.52952"
                           yFract="0.78693993"
                           z3="7.80474"
                           zFract="0.34449912"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34347"
                           xFract="0.41286383"
                           y3="2.10266"
                           yFract="0.46880797"
                           z3="10.03293"
                           zFract="0.45988924"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86795"
                           xFract="-0.05400019"
                           y3="1.99708"
                           yFract="0.44526791"
                           z3="8.25916"
                           zFract="0.38357619"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03451"
                           xFract="0.78478314"
                           y3="3.43828"
                           yFract="0.7665971"
                           z3="12.54323"
                           zFract="0.5682532"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39659"
                           xFract="0.62872018"
                           y3="3.73302"
                           yFract="0.83231218"
                           z3="12.76719"
                           zFract="0.5801613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06198"
                           xFract="0.13863206"
                           y3="0.60038"
                           yFract="0.13386041"
                           z3="5.40457"
                           zFract="0.2507562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36714"
                           xFract="0.14082863"
                           y3="2.85253"
                           yFract="0.63599859"
                           z3="5.49671"
                           zFract="0.24757317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64565"
                           xFract="0.63679893"
                           y3="0.61237"
                           yFract="0.13653369"
                           z3="5.54356"
                           zFract="0.24983429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92492"
                           xFract="0.63562949"
                           y3="2.84976"
                           yFract="0.63538099"
                           z3="5.65151"
                           zFract="0.24749605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2369"
                           xFract="0.29299584"
                           y3="1.25571"
                           yFract="0.27997244"
                           z3="7.61574"
                           zFract="0.35052725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50907"
                           xFract="0.28695196"
                           y3="3.52463"
                           yFract="0.78584965"
                           z3="7.72763"
                           zFract="0.3483426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77475"
                           xFract="0.78361712"
                           y3="1.25588"
                           yFract="0.28001035"
                           z3="7.76028"
                           zFract="0.35001897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09965"
                           xFract="0.78713555"
                           y3="3.53049"
                           yFract="0.7871562"
                           z3="7.8051"
                           zFract="0.34451035"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3455"
                           xFract="0.41348618"
                           y3="2.10059"
                           yFract="0.46834644"
                           z3="10.03309"
                           zFract="0.45989439"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86788"
                           xFract="-0.05388045"
                           y3="1.99588"
                           yFract="0.44500036"
                           z3="8.26058"
                           zFract="0.38364535"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03531"
                           xFract="0.78519991"
                           y3="3.43592"
                           yFract="0.76607092"
                           z3="12.55221"
                           zFract="0.56867824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39692"
                           xFract="0.6288384"
                           y3="3.73253"
                           yFract="0.83220293"
                           z3="12.77839"
                           zFract="0.58068924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06193"
                           xFract="0.13861351"
                           y3="0.60046"
                           yFract="0.13387825"
                           z3="5.40455"
                           zFract="0.25075527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36709"
                           xFract="0.14081452"
                           y3="2.85257"
                           yFract="0.63600751"
                           z3="5.49668"
                           zFract="0.24757184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64561"
                           xFract="0.63680119"
                           y3="0.61228"
                           yFract="0.13651363"
                           z3="5.54366"
                           zFract="0.24983927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92483"
                           xFract="0.63560875"
                           y3="2.84979"
                           yFract="0.63538768"
                           z3="5.65148"
                           zFract="0.24749485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23691"
                           xFract="0.29300554"
                           y3="1.25564"
                           yFract="0.27995684"
                           z3="7.61576"
                           zFract="0.35052828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50909"
                           xFract="0.28695805"
                           y3="3.52461"
                           yFract="0.78584519"
                           z3="7.72759"
                           zFract="0.34834069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77465"
                           xFract="0.78359446"
                           y3="1.25591"
                           yFract="0.28001703"
                           z3="7.76024"
                           zFract="0.35001732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09972"
                           xFract="0.78714686"
                           y3="3.53051"
                           yFract="0.78716066"
                           z3="7.80512"
                           zFract="0.34451105"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34563"
                           xFract="0.41352353"
                           y3="2.10048"
                           yFract="0.46832192"
                           z3="10.0331"
                           zFract="0.45989467"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86788"
                           xFract="-0.05387267"
                           y3="1.99581"
                           yFract="0.44498475"
                           z3="8.26064"
                           zFract="0.38364829"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03525"
                           xFract="0.7851972"
                           y3="3.43584"
                           yFract="0.76605308"
                           z3="12.55274"
                           zFract="0.56870353"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39704"
                           xFract="0.62887049"
                           y3="3.73245"
                           yFract="0.83218509"
                           z3="12.77897"
                           zFract="0.58071637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0618"
                           xFract="0.1385595"
                           y3="0.60072"
                           yFract="0.13393622"
                           z3="5.40449"
                           zFract="0.25075238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36694"
                           xFract="0.14077108"
                           y3="2.8527"
                           yFract="0.63603649"
                           z3="5.49661"
                           zFract="0.24756875"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64547"
                           xFract="0.63680411"
                           y3="0.61201"
                           yFract="0.13645343"
                           z3="5.54396"
                           zFract="0.24985427"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92457"
                           xFract="0.6355496"
                           y3="2.84987"
                           yFract="0.63540552"
                           z3="5.65139"
                           zFract="0.24749122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23694"
                           xFract="0.29303245"
                           y3="1.25545"
                           yFract="0.27991447"
                           z3="7.61583"
                           zFract="0.35053181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50915"
                           xFract="0.28697298"
                           y3="3.52458"
                           yFract="0.78583851"
                           z3="7.7275"
                           zFract="0.34833633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77434"
                           xFract="0.78352564"
                           y3="1.25599"
                           yFract="0.28003487"
                           z3="7.7601"
                           zFract="0.35001148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09992"
                           xFract="0.78717775"
                           y3="3.53058"
                           yFract="0.78717626"
                           z3="7.8052"
                           zFract="0.34451413"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34599"
                           xFract="0.413632"
                           y3="2.10013"
                           yFract="0.46824388"
                           z3="10.03312"
                           zFract="0.45989516"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86789"
                           xFract="-0.05384853"
                           y3="1.99561"
                           yFract="0.44494016"
                           z3="8.26084"
                           zFract="0.38365803"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03508"
                           xFract="0.7851921"
                           y3="3.43559"
                           yFract="0.76599734"
                           z3="12.55431"
                           zFract="0.56877846"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39739"
                           xFract="0.62896259"
                           y3="3.73223"
                           yFract="0.83213604"
                           z3="12.78071"
                           zFract="0.58079777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06153"
                           xFract="0.13845066"
                           y3="0.60123"
                           yFract="0.13404993"
                           z3="5.40437"
                           zFract="0.25074665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36665"
                           xFract="0.14068614"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.49647"
                           zFract="0.24756255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64521"
                           xFract="0.63681271"
                           y3="0.61148"
                           yFract="0.13633526"
                           z3="5.54457"
                           zFract="0.24988467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92406"
                           xFract="0.63543324"
                           y3="2.85003"
                           yFract="0.63544119"
                           z3="5.65121"
                           zFract="0.24748394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2370"
                           xFract="0.29308625"
                           y3="1.25507"
                           yFract="0.27982975"
                           z3="7.61597"
                           zFract="0.35053887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50925"
                           xFract="0.2870012"
                           y3="3.5245"
                           yFract="0.78582067"
                           z3="7.7273"
                           zFract="0.34832674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77372"
                           xFract="0.7833869"
                           y3="1.25616"
                           yFract="0.28007277"
                           z3="7.75983"
                           zFract="0.35000025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10034"
                           xFract="0.78724451"
                           y3="3.53071"
                           yFract="0.78720525"
                           z3="7.80534"
                           zFract="0.3445193"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34672"
                           xFract="0.41384866"
                           y3="2.09945"
                           yFract="0.46809227"
                           z3="10.03316"
                           zFract="0.45989607"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8679"
                           xFract="-0.05380106"
                           y3="1.9952"
                           yFract="0.44484874"
                           z3="8.26124"
                           zFract="0.38367754"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03473"
                           xFract="0.78517885"
                           y3="3.4351"
                           yFract="0.76588809"
                           z3="12.55747"
                           zFract="0.56892929"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.3981"
                           xFract="0.62914872"
                           y3="3.73179"
                           yFract="0.83203794"
                           z3="12.78417"
                           zFract="0.5809596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0610"
                           xFract="0.13823602"
                           y3="0.60224"
                           yFract="0.13427511"
                           z3="5.40413"
                           zFract="0.25073518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36607"
                           xFract="0.14051515"
                           y3="2.85349"
                           yFract="0.63621263"
                           z3="5.49618"
                           zFract="0.24754967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64467"
                           xFract="0.63682604"
                           y3="0.61042"
                           yFract="0.13609892"
                           z3="5.54577"
                           zFract="0.24994458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92303"
                           xFract="0.63519857"
                           y3="2.85035"
                           yFract="0.63551254"
                           z3="5.65084"
                           zFract="0.24746893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23713"
                           xFract="0.2931969"
                           y3="1.2543"
                           yFract="0.27965807"
                           z3="7.61624"
                           zFract="0.35055251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50947"
                           xFract="0.28706039"
                           y3="3.52435"
                           yFract="0.78578723"
                           z3="7.7269"
                           zFract="0.3483075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77249"
                           xFract="0.78311134"
                           y3="1.2565"
                           yFract="0.28014858"
                           z3="7.75929"
                           zFract="0.34997777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10117"
                           xFract="0.7873761"
                           y3="3.53097"
                           yFract="0.78726322"
                           z3="7.80564"
                           zFract="0.34453062"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34819"
                           xFract="0.41428611"
                           y3="2.09807"
                           yFract="0.46778459"
                           z3="10.03324"
                           zFract="0.45989791"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86792"
                           xFract="-0.05370723"
                           y3="1.99439"
                           yFract="0.44466815"
                           z3="8.26203"
                           zFract="0.38371609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03405"
                           xFract="0.78515734"
                           y3="3.43411"
                           yFract="0.76566736"
                           z3="12.56378"
                           zFract="0.56923041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39952"
                           xFract="0.62952098"
                           y3="3.73091"
                           yFract="0.83184173"
                           z3="12.79111"
                           zFract="0.58128419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06094"
                           xFract="0.13822553"
                           y3="0.60223"
                           yFract="0.13427288"
                           z3="5.40414"
                           zFract="0.25073584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36606"
                           xFract="0.14051543"
                           y3="2.85347"
                           yFract="0.63620817"
                           z3="5.49619"
                           zFract="0.2475502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64464"
                           xFract="0.63680913"
                           y3="0.61052"
                           yFract="0.13612122"
                           z3="5.5456"
                           zFract="0.24993648"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92298"
                           xFract="0.63518335"
                           y3="2.8504"
                           yFract="0.63552369"
                           z3="5.65086"
                           zFract="0.24746993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23698"
                           xFract="0.2931579"
                           y3="1.25439"
                           yFract="0.27967814"
                           z3="7.61625"
                           zFract="0.35055327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50942"
                           xFract="0.28704628"
                           y3="3.52439"
                           yFract="0.78579614"
                           z3="7.72689"
                           zFract="0.34830711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77271"
                           xFract="0.78314832"
                           y3="1.25655"
                           yFract="0.28015973"
                           z3="7.7594"
                           zFract="0.34998224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10111"
                           xFract="0.78739337"
                           y3="3.53071"
                           yFract="0.78720525"
                           z3="7.80569"
                           zFract="0.34453359"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34826"
                           xFract="0.41430409"
                           y3="2.09803"
                           yFract="0.46777567"
                           z3="10.03324"
                           zFract="0.45989777"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86795"
                           xFract="-0.0536981"
                           y3="1.99436"
                           yFract="0.44466146"
                           z3="8.26194"
                           zFract="0.38371181"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03396"
                           xFract="0.78513994"
                           y3="3.43411"
                           yFract="0.76566736"
                           z3="12.56399"
                           zFract="0.56924058"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39962"
                           xFract="0.62954586"
                           y3="3.73086"
                           yFract="0.83183059"
                           z3="12.7913"
                           zFract="0.58129294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06075"
                           xFract="0.13819102"
                           y3="0.60221"
                           yFract="0.13426843"
                           z3="5.40418"
                           zFract="0.25073831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36606"
                           xFract="0.1405221"
                           y3="2.85341"
                           yFract="0.6361948"
                           z3="5.49621"
                           zFract="0.24755125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64453"
                           xFract="0.63675344"
                           y3="0.61083"
                           yFract="0.13619034"
                           z3="5.54509"
                           zFract="0.24991223"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92285"
                           xFract="0.63514156"
                           y3="2.85055"
                           yFract="0.63555713"
                           z3="5.65091"
                           zFract="0.24747242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23653"
                           xFract="0.29304092"
                           y3="1.25466"
                           yFract="0.27973833"
                           z3="7.61629"
                           zFract="0.350556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50926"
                           xFract="0.28700313"
                           y3="3.5245"
                           yFract="0.78582067"
                           z3="7.72688"
                           zFract="0.34830691"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77339"
                           xFract="0.78326201"
                           y3="1.25671"
                           yFract="0.2801954"
                           z3="7.75974"
                           zFract="0.34999604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10093"
                           xFract="0.78744409"
                           y3="3.52994"
                           yFract="0.78703357"
                           z3="7.80584"
                           zFract="0.34454246"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34846"
                           xFract="0.41435386"
                           y3="2.09793"
                           yFract="0.46775337"
                           z3="10.03326"
                           zFract="0.4598983"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86803"
                           xFract="-0.05367264"
                           y3="1.99427"
                           yFract="0.44464139"
                           z3="8.26168"
                           zFract="0.38369947"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0337"
                           xFract="0.78509078"
                           y3="3.4341"
                           yFract="0.76566513"
                           z3="12.56461"
                           zFract="0.56927058"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39993"
                           xFract="0.62962468"
                           y3="3.73069"
                           yFract="0.83179268"
                           z3="12.79188"
                           zFract="0.58131968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06036"
                           xFract="0.13812118"
                           y3="0.60216"
                           yFract="0.13425728"
                           z3="5.40424"
                           zFract="0.25074235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36605"
                           xFract="0.1405346"
                           y3="2.85328"
                           yFract="0.63616581"
                           z3="5.49625"
                           zFract="0.24755338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64431"
                           xFract="0.63664093"
                           y3="0.61146"
                           yFract="0.1363308"
                           z3="5.54408"
                           zFract="0.2498642"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92259"
                           xFract="0.63505686"
                           y3="2.85086"
                           yFract="0.63562625"
                           z3="5.6510"
                           zFract="0.24747689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23564"
                           xFract="0.29280666"
                           y3="1.25522"
                           yFract="0.27986319"
                           z3="7.61636"
                           zFract="0.35056093"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50896"
                           xFract="0.28691959"
                           y3="3.52473"
                           yFract="0.78587195"
                           z3="7.72684"
                           zFract="0.34830551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77474"
                           xFract="0.78348747"
                           y3="1.25703"
                           yFract="0.28026675"
                           z3="7.76041"
                           zFract="0.3500232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10057"
                           xFract="0.78754442"
                           y3="3.52841"
                           yFract="0.78669244"
                           z3="7.80615"
                           zFract="0.34456067"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34887"
                           xFract="0.41445645"
                           y3="2.09772"
                           yFract="0.46770655"
                           z3="10.03328"
                           zFract="0.45989841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8682"
                           xFract="-0.053622"
                           y3="1.99411"
                           yFract="0.44460572"
                           z3="8.26114"
                           zFract="0.38367378"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03319"
                           xFract="0.78499441"
                           y3="3.43408"
                           yFract="0.76566067"
                           z3="12.56585"
                           zFract="0.56933055"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40055"
                           xFract="0.6297823"
                           y3="3.73035"
                           yFract="0.83171688"
                           z3="12.79303"
                           zFract="0.58137268"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0602"
                           xFract="0.13809247"
                           y3="0.60214"
                           yFract="0.13425282"
                           z3="5.40427"
                           zFract="0.25074426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36605"
                           xFract="0.14054016"
                           y3="2.85323"
                           yFract="0.63615466"
                           z3="5.49627"
                           zFract="0.2475544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64422"
                           xFract="0.63659466"
                           y3="0.61172"
                           yFract="0.13638877"
                           z3="5.54366"
                           zFract="0.24984422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92248"
                           xFract="0.63502227"
                           y3="2.85098"
                           yFract="0.635653"
                           z3="5.65104"
                           zFract="0.2474789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23526"
                           xFract="0.29270765"
                           y3="1.25545"
                           yFract="0.27991447"
                           z3="7.61639"
                           zFract="0.35056306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50883"
                           xFract="0.28688446"
                           y3="3.52482"
                           yFract="0.78589202"
                           z3="7.72683"
                           zFract="0.34830526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7753"
                           xFract="0.78358129"
                           y3="1.25716"
                           yFract="0.28029573"
                           z3="7.76068"
                           zFract="0.3500341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10042"
                           xFract="0.78758539"
                           y3="3.52778"
                           yFract="0.78655198"
                           z3="7.80628"
                           zFract="0.34456829"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34904"
                           xFract="0.4144982"
                           y3="2.09764"
                           yFract="0.46768871"
                           z3="10.03329"
                           zFract="0.45989853"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86827"
                           xFract="-0.0536007"
                           y3="1.99404"
                           yFract="0.44459011"
                           z3="8.26091"
                           zFract="0.38366285"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03297"
                           xFract="0.78495299"
                           y3="3.43407"
                           yFract="0.76565844"
                           z3="12.56637"
                           zFract="0.56935572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40081"
                           xFract="0.62984812"
                           y3="3.73021"
                           yFract="0.83168566"
                           z3="12.7935"
                           zFract="0.58139432"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0600"
                           xFract="0.13805935"
                           y3="0.60209"
                           yFract="0.13424167"
                           z3="5.40431"
                           zFract="0.2507468"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36603"
                           xFract="0.14054184"
                           y3="2.85318"
                           yFract="0.63614351"
                           z3="5.4963"
                           zFract="0.24755596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64413"
                           xFract="0.63654283"
                           y3="0.61203"
                           yFract="0.13645789"
                           z3="5.54322"
                           zFract="0.24982321"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92238"
                           xFract="0.63498405"
                           y3="2.85115"
                           yFract="0.63569091"
                           z3="5.65111"
                           zFract="0.2474822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23507"
                           xFract="0.29265315"
                           y3="1.25561"
                           yFract="0.27995015"
                           z3="7.61636"
                           zFract="0.35056193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50867"
                           xFract="0.28684354"
                           y3="3.52491"
                           yFract="0.78591208"
                           z3="7.72684"
                           zFract="0.34830604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77577"
                           xFract="0.78366994"
                           y3="1.25718"
                           yFract="0.28030019"
                           z3="7.76095"
                           zFract="0.35004544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1002"
                           xFract="0.7875995"
                           y3="3.52727"
                           yFract="0.78643827"
                           z3="7.80632"
                           zFract="0.34457166"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34923"
                           xFract="0.41454271"
                           y3="2.09757"
                           yFract="0.46767311"
                           z3="10.03328"
                           zFract="0.45989763"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86838"
                           xFract="-0.05357388"
                           y3="1.99399"
                           yFract="0.44457896"
                           z3="8.26077"
                           zFract="0.38365602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03337"
                           xFract="0.78506141"
                           y3="3.43379"
                           yFract="0.76559602"
                           z3="12.56662"
                           zFract="0.56936682"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40045"
                           xFract="0.62976186"
                           y3="3.73036"
                           yFract="0.83171911"
                           z3="12.79416"
                           zFract="0.58142623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05973"
                           xFract="0.13801493"
                           y3="0.60202"
                           yFract="0.13422606"
                           z3="5.40435"
                           zFract="0.25074959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3660"
                           xFract="0.14054493"
                           y3="2.8531"
                           yFract="0.63612568"
                           z3="5.49635"
                           zFract="0.24755854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64401"
                           xFract="0.63647521"
                           y3="0.61243"
                           yFract="0.13654707"
                           z3="5.54267"
                           zFract="0.24979696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92225"
                           xFract="0.63493449"
                           y3="2.85137"
                           yFract="0.63573996"
                           z3="5.6512"
                           zFract="0.24748645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23483"
                           xFract="0.29258232"
                           y3="1.25583"
                           yFract="0.2799992"
                           z3="7.61632"
                           zFract="0.35056036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50845"
                           xFract="0.28678879"
                           y3="3.52502"
                           yFract="0.78593661"
                           z3="7.72685"
                           zFract="0.34830697"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77637"
                           xFract="0.7837826"
                           y3="1.25721"
                           yFract="0.28030688"
                           z3="7.76129"
                           zFract="0.35005969"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09991"
                           xFract="0.78761451"
                           y3="3.52663"
                           yFract="0.78629557"
                           z3="7.80638"
                           zFract="0.3445764"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34947"
                           xFract="0.41460021"
                           y3="2.09747"
                           yFract="0.46765081"
                           z3="10.03327"
                           zFract="0.45989663"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86852"
                           xFract="-0.05353904"
                           y3="1.99392"
                           yFract="0.44456336"
                           z3="8.26058"
                           zFract="0.38364677"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03387"
                           xFract="0.78519917"
                           y3="3.43342"
                           yFract="0.76551352"
                           z3="12.56695"
                           zFract="0.56938155"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.39999"
                           xFract="0.62965183"
                           y3="3.73055"
                           yFract="0.83176147"
                           z3="12.79501"
                           zFract="0.58146731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05958"
                           xFract="0.13799037"
                           y3="0.60198"
                           yFract="0.13421714"
                           z3="5.40437"
                           zFract="0.25075103"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36594"
                           xFract="0.14053444"
                           y3="2.85309"
                           yFract="0.63612345"
                           z3="5.49637"
                           zFract="0.24755967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64396"
                           xFract="0.63644444"
                           y3="0.61262"
                           yFract="0.13658943"
                           z3="5.54252"
                           zFract="0.24978971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92221"
                           xFract="0.63491232"
                           y3="2.8515"
                           yFract="0.63576894"
                           z3="5.65125"
                           zFract="0.24748871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23501"
                           xFract="0.29262267"
                           y3="1.25578"
                           yFract="0.27998805"
                           z3="7.61622"
                           zFract="0.35055521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50833"
                           xFract="0.28676337"
                           y3="3.52504"
                           yFract="0.78594107"
                           z3="7.72689"
                           zFract="0.34830916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77637"
                           xFract="0.78379926"
                           y3="1.25706"
                           yFract="0.28027344"
                           z3="7.76135"
                           zFract="0.35006277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09974"
                           xFract="0.78758054"
                           y3="3.52664"
                           yFract="0.7862978"
                           z3="7.80627"
                           zFract="0.34457168"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34959"
                           xFract="0.41462674"
                           y3="2.09744"
                           yFract="0.46764412"
                           z3="10.03324"
                           zFract="0.45989492"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86862"
                           xFract="-0.05351859"
                           y3="1.99391"
                           yFract="0.44456113"
                           z3="8.26065"
                           zFract="0.3836498"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03387"
                           xFract="0.78520473"
                           y3="3.43337"
                           yFract="0.76550237"
                           z3="12.56715"
                           zFract="0.56939106"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40001"
                           xFract="0.62965791"
                           y3="3.73053"
                           yFract="0.83175701"
                           z3="12.79528"
                           zFract="0.58148002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05912"
                           xFract="0.13791477"
                           y3="0.60186"
                           yFract="0.13419039"
                           z3="5.40445"
                           zFract="0.25075633"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36578"
                           xFract="0.14050795"
                           y3="2.85305"
                           yFract="0.63611453"
                           z3="5.49644"
                           zFract="0.2475635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64381"
                           xFract="0.63635546"
                           y3="0.61316"
                           yFract="0.13670983"
                           z3="5.54206"
                           zFract="0.24976756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92209"
                           xFract="0.63484691"
                           y3="2.85188"
                           yFract="0.63585367"
                           z3="5.65141"
                           zFract="0.24749596"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23558"
                           xFract="0.29274842"
                           y3="1.25564"
                           yFract="0.27995684"
                           z3="7.61591"
                           zFract="0.35053919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50796"
                           xFract="0.28668628"
                           y3="3.52509"
                           yFract="0.78595222"
                           z3="7.72699"
                           zFract="0.34831486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77636"
                           xFract="0.78384731"
                           y3="1.25661"
                           yFract="0.28017311"
                           z3="7.76153"
                           zFract="0.35007204"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09923"
                           xFract="0.78747639"
                           y3="3.52669"
                           yFract="0.78630895"
                           z3="7.80594"
                           zFract="0.34455751"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34995"
                           xFract="0.41470745"
                           y3="2.09734"
                           yFract="0.46762183"
                           z3="10.03316"
                           zFract="0.45989027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86893"
                           xFract="-0.05345644"
                           y3="1.99389"
                           yFract="0.44455667"
                           z3="8.26087"
                           zFract="0.38365931"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03386"
                           xFract="0.78522056"
                           y3="3.43321"
                           yFract="0.7654667"
                           z3="12.56773"
                           zFract="0.56941871"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40006"
                           xFract="0.62967313"
                           y3="3.73048"
                           yFract="0.83174586"
                           z3="12.79609"
                           zFract="0.58151815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05819"
                           xFract="0.13776163"
                           y3="0.60162"
                           yFract="0.13413688"
                           z3="5.4046"
                           zFract="0.25076648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36546"
                           xFract="0.14045608"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.49658"
                           zFract="0.24757117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64352"
                           xFract="0.63617834"
                           y3="0.61425"
                           yFract="0.13695286"
                           z3="5.54115"
                           zFract="0.24972367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92184"
                           xFract="0.63471306"
                           y3="2.85265"
                           yFract="0.63602535"
                           z3="5.65174"
                           zFract="0.24751096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2367"
                           xFract="0.29299604"
                           y3="1.25536"
                           yFract="0.27989441"
                           z3="7.61529"
                           zFract="0.35050719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50723"
                           xFract="0.28653404"
                           y3="3.52519"
                           yFract="0.78597451"
                           z3="7.72718"
                           zFract="0.34832576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77635"
                           xFract="0.78394533"
                           y3="1.25571"
                           yFract="0.27997244"
                           z3="7.76189"
                           zFract="0.35009054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09821"
                           xFract="0.78726919"
                           y3="3.52678"
                           yFract="0.78632902"
                           z3="7.80529"
                           zFract="0.34452966"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35066"
                           xFract="0.41486693"
                           y3="2.09714"
                           yFract="0.46757723"
                           z3="10.03299"
                           zFract="0.45988054"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86955"
                           xFract="-0.05333102"
                           y3="1.99384"
                           yFract="0.44454552"
                           z3="8.2613"
                           zFract="0.38367788"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03383"
                           xFract="0.78525141"
                           y3="3.43288"
                           yFract="0.76539312"
                           z3="12.5689"
                           zFract="0.56947451"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40016"
                           xFract="0.62970468"
                           y3="3.73037"
                           yFract="0.83172134"
                           z3="12.7977"
                           zFract="0.58159396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05634"
                           xFract="0.13745728"
                           y3="0.60114"
                           yFract="0.13402986"
                           z3="5.4049"
                           zFract="0.25078677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36481"
                           xFract="0.14035041"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.49686"
                           zFract="0.24758655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64293"
                           xFract="0.63582216"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.53934"
                           zFract="0.24963639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92135"
                           xFract="0.63444618"
                           y3="2.8542"
                           yFract="0.63637093"
                           z3="5.65239"
                           zFract="0.24754043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23895"
                           xFract="0.29349323"
                           y3="1.2548"
                           yFract="0.27976955"
                           z3="7.61405"
                           zFract="0.35044317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50577"
                           xFract="0.28622957"
                           y3="3.52539"
                           yFract="0.7860191"
                           z3="7.72758"
                           zFract="0.3483485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77633"
                           xFract="0.78414137"
                           y3="1.25391"
                           yFract="0.27957112"
                           z3="7.76261"
                           zFract="0.35012756"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09617"
                           xFract="0.7868537"
                           y3="3.52697"
                           yFract="0.78637138"
                           z3="7.80398"
                           zFract="0.34447346"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35209"
                           xFract="0.4151867"
                           y3="2.09675"
                           yFract="0.46749028"
                           z3="10.03266"
                           zFract="0.45986151"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87078"
                           xFract="-0.05308323"
                           y3="1.99375"
                           yFract="0.44452545"
                           z3="8.26217"
                           zFract="0.3837155"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03379"
                           xFract="0.78531476"
                           y3="3.43224"
                           yFract="0.76525043"
                           z3="12.57124"
                           zFract="0.56958602"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40036"
                           xFract="0.62976778"
                           y3="3.73015"
                           yFract="0.83167229"
                           z3="12.80093"
                           zFract="0.58174604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05691"
                           xFract="0.13755082"
                           y3="0.60129"
                           yFract="0.1340633"
                           z3="5.4048"
                           zFract="0.25078016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36501"
                           xFract="0.14038241"
                           y3="2.85284"
                           yFract="0.63606771"
                           z3="5.49678"
                           zFract="0.2475821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64311"
                           xFract="0.63593137"
                           y3="0.61576"
                           yFract="0.13728953"
                           z3="5.5399"
                           zFract="0.24966339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9215"
                           xFract="0.63452849"
                           y3="2.85372"
                           yFract="0.63626391"
                           z3="5.65219"
                           zFract="0.24753137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23826"
                           xFract="0.29334095"
                           y3="1.25497"
                           yFract="0.27980745"
                           z3="7.61443"
                           zFract="0.35046279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50622"
                           xFract="0.28632323"
                           y3="3.52533"
                           yFract="0.78600573"
                           z3="7.72746"
                           zFract="0.34834164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77634"
                           xFract="0.78408222"
                           y3="1.25446"
                           yFract="0.27969374"
                           z3="7.76239"
                           zFract="0.35011624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0968"
                           xFract="0.78698216"
                           y3="3.52691"
                           yFract="0.786358"
                           z3="7.80438"
                           zFract="0.3444906"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35165"
                           xFract="0.41508831"
                           y3="2.09687"
                           yFract="0.46751703"
                           z3="10.03276"
                           zFract="0.45986729"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8704"
                           xFract="-0.05316003"
                           y3="1.99378"
                           yFract="0.44453214"
                           z3="8.2619"
                           zFract="0.38370382"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0338"
                           xFract="0.78529448"
                           y3="3.43244"
                           yFract="0.76529502"
                           z3="12.57052"
                           zFract="0.56955171"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4003"
                           xFract="0.62974841"
                           y3="3.73022"
                           yFract="0.83168789"
                           z3="12.79993"
                           zFract="0.58169895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05643"
                           xFract="0.13744802"
                           y3="0.60138"
                           yFract="0.13408337"
                           z3="5.40485"
                           zFract="0.25078375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36455"
                           xFract="0.14027237"
                           y3="2.85303"
                           yFract="0.63611007"
                           z3="5.49675"
                           zFract="0.2475817"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64299"
                           xFract="0.63587707"
                           y3="0.61604"
                           yFract="0.13735195"
                           z3="5.53969"
                           zFract="0.24965337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92126"
                           xFract="0.63443878"
                           y3="2.85411"
                           yFract="0.63635087"
                           z3="5.65224"
                           zFract="0.24753377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23828"
                           xFract="0.29333704"
                           y3="1.25504"
                           yFract="0.27982306"
                           z3="7.61409"
                           zFract="0.35044659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50579"
                           xFract="0.28626009"
                           y3="3.52515"
                           yFract="0.78596559"
                           z3="7.72768"
                           zFract="0.34835356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77653"
                           xFract="0.78414672"
                           y3="1.25421"
                           yFract="0.279638"
                           z3="7.76273"
                           zFract="0.35013214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09645"
                           xFract="0.78693116"
                           y3="3.52676"
                           yFract="0.78632456"
                           z3="7.80412"
                           zFract="0.3444796"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35206"
                           xFract="0.41518645"
                           y3="2.0967"
                           yFract="0.46747913"
                           z3="10.03267"
                           zFract="0.45986215"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87097"
                           xFract="-0.05303206"
                           y3="1.99362"
                           yFract="0.44449647"
                           z3="8.26176"
                           zFract="0.38369584"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03313"
                           xFract="0.78515606"
                           y3="3.43252"
                           yFract="0.76531286"
                           z3="12.57159"
                           zFract="0.56960396"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40105"
                           xFract="0.62993672"
                           y3="3.72983"
                           yFract="0.83160094"
                           z3="12.80088"
                           zFract="0.58174223"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05649"
                           xFract="0.13746073"
                           y3="0.60137"
                           yFract="0.13408114"
                           z3="5.40484"
                           zFract="0.25078312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3646"
                           xFract="0.14028426"
                           y3="2.85301"
                           yFract="0.63610561"
                           z3="5.49676"
                           zFract="0.24758206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64301"
                           xFract="0.63588538"
                           y3="0.6160"
                           yFract="0.13734304"
                           z3="5.53972"
                           zFract="0.24965479"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92129"
                           xFract="0.63445013"
                           y3="2.85406"
                           yFract="0.63633972"
                           z3="5.65223"
                           zFract="0.24753329"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23828"
                           xFract="0.29333815"
                           y3="1.25503"
                           yFract="0.27982083"
                           z3="7.61413"
                           zFract="0.35044849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50585"
                           xFract="0.28626947"
                           y3="3.52517"
                           yFract="0.78597005"
                           z3="7.72765"
                           zFract="0.34835194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7765"
                           xFract="0.78413759"
                           y3="1.25424"
                           yFract="0.27964469"
                           z3="7.76269"
                           zFract="0.35013029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09649"
                           xFract="0.78693667"
                           y3="3.52678"
                           yFract="0.78632902"
                           z3="7.80415"
                           zFract="0.34448087"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35201"
                           xFract="0.41517457"
                           y3="2.09672"
                           yFract="0.46748359"
                           z3="10.03269"
                           zFract="0.45986321"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8709"
                           xFract="-0.05304782"
                           y3="1.99364"
                           yFract="0.44450093"
                           z3="8.26178"
                           zFract="0.38369695"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03321"
                           xFract="0.78517264"
                           y3="3.43251"
                           yFract="0.76531063"
                           z3="12.57146"
                           zFract="0.56959762"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40096"
                           xFract="0.62991488"
                           y3="3.72987"
                           yFract="0.83160986"
                           z3="12.80076"
                           zFract="0.58173676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05619"
                           xFract="0.13738496"
                           y3="0.60153"
                           yFract="0.13411681"
                           z3="5.40486"
                           zFract="0.25078466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36421"
                           xFract="0.14018332"
                           y3="2.85324"
                           yFract="0.63615689"
                           z3="5.49669"
                           zFract="0.2475795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64295"
                           xFract="0.63586823"
                           y3="0.61605"
                           yFract="0.13735418"
                           z3="5.53972"
                           zFract="0.24965488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92107"
                           xFract="0.63438095"
                           y3="2.8543"
                           yFract="0.63639323"
                           z3="5.6522"
                           zFract="0.24753211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23807"
                           xFract="0.29328534"
                           y3="1.25514"
                           yFract="0.27984536"
                           z3="7.61391"
                           zFract="0.35043854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50558"
                           xFract="0.28623837"
                           y3="3.52498"
                           yFract="0.78592769"
                           z3="7.72784"
                           zFract="0.34836199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77667"
                           xFract="0.78417823"
                           y3="1.25417"
                           yFract="0.27962908"
                           z3="7.76296"
                           zFract="0.35014264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09635"
                           xFract="0.78692737"
                           y3="3.52662"
                           yFract="0.78629334"
                           z3="7.80404"
                           zFract="0.34447635"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35231"
                           xFract="0.41524811"
                           y3="2.09658"
                           yFract="0.46745238"
                           z3="10.03263"
                           zFract="0.45985974"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87134"
                           xFract="-0.05294609"
                           y3="1.99349"
                           yFract="0.44446748"
                           z3="8.26155"
                           zFract="0.38368509"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03319"
                           xFract="0.78518877"
                           y3="3.43233"
                           yFract="0.76527049"
                           z3="12.5721"
                           zFract="0.56962815"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40105"
                           xFract="0.62994005"
                           y3="3.7298"
                           yFract="0.83159425"
                           z3="12.80167"
                           zFract="0.58177953"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05528"
                           xFract="0.13715906"
                           y3="0.60198"
                           yFract="0.13421714"
                           z3="5.4049"
                           zFract="0.25078842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36303"
                           xFract="0.13987967"
                           y3="2.85392"
                           yFract="0.6363085"
                           z3="5.49649"
                           zFract="0.24757234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64277"
                           xFract="0.63581788"
                           y3="0.61619"
                           yFract="0.1373854"
                           z3="5.53972"
                           zFract="0.24965517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92042"
                           xFract="0.63417643"
                           y3="2.85501"
                           yFract="0.63655153"
                           z3="5.65213"
                           zFract="0.2475295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23746"
                           xFract="0.29313298"
                           y3="1.25545"
                           yFract="0.27991447"
                           z3="7.61324"
                           zFract="0.35040819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50476"
                           xFract="0.28614537"
                           y3="3.52439"
                           yFract="0.78579614"
                           z3="7.7284"
                           zFract="0.34839175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77719"
                           xFract="0.78430097"
                           y3="1.25397"
                           yFract="0.27958449"
                           z3="7.76377"
                           zFract="0.35017967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09594"
                           xFract="0.78690142"
                           y3="3.52614"
                           yFract="0.78618632"
                           z3="7.8037"
                           zFract="0.34446231"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35319"
                           xFract="0.415466"
                           y3="2.09615"
                           yFract="0.4673565"
                           z3="10.03247"
                           zFract="0.45985038"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87267"
                           xFract="-0.05263899"
                           y3="1.99304"
                           yFract="0.44436715"
                           z3="8.26087"
                           zFract="0.38364994"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03311"
                           xFract="0.78523105"
                           y3="3.43181"
                           yFract="0.76515456"
                           z3="12.57403"
                           zFract="0.56972025"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40133"
                           xFract="0.63001751"
                           y3="3.72959"
                           yFract="0.83154743"
                           z3="12.80438"
                           zFract="0.58190684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05347"
                           xFract="0.13670695"
                           y3="0.6029"
                           yFract="0.13442227"
                           z3="5.40499"
                           zFract="0.25079635"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36067"
                           xFract="0.13927348"
                           y3="2.85527"
                           yFract="0.6366095"
                           z3="5.49609"
                           zFract="0.24755803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64242"
                           xFract="0.63571801"
                           y3="0.61648"
                           yFract="0.13745006"
                           z3="5.53971"
                           zFract="0.24965522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91911"
                           xFract="0.63376657"
                           y3="2.85642"
                           yFract="0.6368659"
                           z3="5.65197"
                           zFract="0.24752338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23624"
                           xFract="0.29282715"
                           y3="1.25608"
                           yFract="0.28005494"
                           z3="7.61191"
                           zFract="0.35034795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50314"
                           xFract="0.28596212"
                           y3="3.52322"
                           yFract="0.78553528"
                           z3="7.72952"
                           zFract="0.34845118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77821"
                           xFract="0.78454482"
                           y3="1.25355"
                           yFract="0.27949085"
                           z3="7.7654"
                           zFract="0.35025428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0951"
                           xFract="0.78684564"
                           y3="3.52518"
                           yFract="0.78597228"
                           z3="7.80302"
                           zFract="0.34443427"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35496"
                           xFract="0.41590259"
                           y3="2.0953"
                           yFract="0.46716699"
                           z3="10.03215"
                           zFract="0.4598316"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87532"
                           xFract="-0.05202671"
                           y3="1.99214"
                           yFract="0.44416649"
                           z3="8.2595"
                           zFract="0.3835792"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03296"
                           xFract="0.78531756"
                           y3="3.43077"
                           yFract="0.76492268"
                           z3="12.57789"
                           zFract="0.56990442"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40188"
                           xFract="0.63017048"
                           y3="3.72917"
                           yFract="0.83145378"
                           z3="12.80982"
                           zFract="0.58216245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05441"
                           xFract="0.13694088"
                           y3="0.60243"
                           yFract="0.13431748"
                           z3="5.40495"
                           zFract="0.25079254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36189"
                           xFract="0.13958708"
                           y3="2.85457"
                           yFract="0.63645343"
                           z3="5.49629"
                           zFract="0.24756511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6426"
                           xFract="0.63576947"
                           y3="0.61633"
                           yFract="0.13741661"
                           z3="5.53971"
                           zFract="0.24965495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91979"
                           xFract="0.63397911"
                           y3="2.85569"
                           yFract="0.63670314"
                           z3="5.65205"
                           zFract="0.24752641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23687"
                           xFract="0.29298448"
                           y3="1.25576"
                           yFract="0.27998359"
                           z3="7.6126"
                           zFract="0.3503792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50398"
                           xFract="0.28605677"
                           y3="3.52383"
                           yFract="0.78567129"
                           z3="7.72894"
                           zFract="0.34842039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77768"
                           xFract="0.78441792"
                           y3="1.25377"
                           yFract="0.2795399"
                           z3="7.76456"
                           zFract="0.35021584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09553"
                           xFract="0.78687324"
                           y3="3.52568"
                           yFract="0.78608376"
                           z3="7.80337"
                           zFract="0.3444487"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35404"
                           xFract="0.41567586"
                           y3="2.09574"
                           yFract="0.46726509"
                           z3="10.03232"
                           zFract="0.45984154"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87395"
                           xFract="-0.05234377"
                           y3="1.99261"
                           yFract="0.44427128"
                           z3="8.2602"
                           zFract="0.38361537"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03304"
                           xFract="0.78527305"
                           y3="3.43131"
                           yFract="0.76504308"
                           z3="12.5759"
                           zFract="0.56980946"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40159"
                           xFract="0.63008998"
                           y3="3.72939"
                           yFract="0.83150284"
                           z3="12.80701"
                           zFract="0.58203043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05419"
                           xFract="0.13686725"
                           y3="0.60271"
                           yFract="0.13437991"
                           z3="5.40496"
                           zFract="0.25079318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36164"
                           xFract="0.13951321"
                           y3="2.8548"
                           yFract="0.63650471"
                           z3="5.49609"
                           zFract="0.24755602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64234"
                           xFract="0.6357081"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.54011"
                           zFract="0.2496744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91908"
                           xFract="0.63382519"
                           y3="2.85584"
                           yFract="0.63673659"
                           z3="5.65197"
                           zFract="0.24752444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23706"
                           xFract="0.29306564"
                           y3="1.25536"
                           yFract="0.27989441"
                           z3="7.61206"
                           zFract="0.35035386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50384"
                           xFract="0.28605414"
                           y3="3.52361"
                           yFract="0.78562224"
                           z3="7.72906"
                           zFract="0.34842682"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77741"
                           xFract="0.78437905"
                           y3="1.25365"
                           yFract="0.27951315"
                           z3="7.76474"
                           zFract="0.3502253"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09537"
                           xFract="0.78681788"
                           y3="3.5259"
                           yFract="0.78613281"
                           z3="7.80337"
                           zFract="0.34444879"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35453"
                           xFract="0.41580614"
                           y3="2.09542"
                           yFract="0.46719374"
                           z3="10.03249"
                           zFract="0.45984868"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87427"
                           xFract="-0.05227302"
                           y3="1.99253"
                           yFract="0.44425344"
                           z3="8.26006"
                           zFract="0.38360798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03362"
                           xFract="0.78545182"
                           y3="3.43071"
                           yFract="0.7649093"
                           z3="12.57676"
                           zFract="0.56984934"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40113"
                           xFract="0.62998106"
                           y3="3.72957"
                           yFract="0.83154297"
                           z3="12.8088"
                           zFract="0.58211585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05421"
                           xFract="0.13687334"
                           y3="0.60269"
                           yFract="0.13437545"
                           z3="5.40496"
                           zFract="0.25079316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36166"
                           xFract="0.13951929"
                           y3="2.85478"
                           yFract="0.63650025"
                           z3="5.4961"
                           zFract="0.24755647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64237"
                           xFract="0.63571501"
                           y3="0.61642"
                           yFract="0.13743668"
                           z3="5.54007"
                           zFract="0.24967244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91914"
                           xFract="0.63383901"
                           y3="2.85582"
                           yFract="0.63673213"
                           z3="5.65198"
                           zFract="0.24752477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23704"
                           xFract="0.29305844"
                           y3="1.25539"
                           yFract="0.2799011"
                           z3="7.6121"
                           zFract="0.35035575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50386"
                           xFract="0.28605689"
                           y3="3.52362"
                           yFract="0.78562446"
                           z3="7.72905"
                           zFract="0.34842628"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77743"
                           xFract="0.7843818"
                           y3="1.25366"
                           yFract="0.27951538"
                           z3="7.76473"
                           zFract="0.35022476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09538"
                           xFract="0.78682203"
                           y3="3.52588"
                           yFract="0.78612835"
                           z3="7.80337"
                           zFract="0.3444488"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35449"
                           xFract="0.41579618"
                           y3="2.09544"
                           yFract="0.4671982"
                           z3="10.03248"
                           zFract="0.45984829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87424"
                           xFract="-0.05227882"
                           y3="1.99253"
                           yFract="0.44425344"
                           z3="8.26008"
                           zFract="0.38360901"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03357"
                           xFract="0.7854366"
                           y3="3.43076"
                           yFract="0.76492045"
                           z3="12.57669"
                           zFract="0.5698461"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40117"
                           xFract="0.62999102"
                           y3="3.72955"
                           yFract="0.83153851"
                           z3="12.80865"
                           zFract="0.5821087"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05414"
                           xFract="0.13683982"
                           y3="0.60287"
                           yFract="0.13441558"
                           z3="5.40496"
                           zFract="0.25079306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36161"
                           xFract="0.13949852"
                           y3="2.85488"
                           yFract="0.63652255"
                           z3="5.49595"
                           zFract="0.24754937"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64215"
                           xFract="0.63566359"
                           y3="0.6165"
                           yFract="0.13745452"
                           z3="5.54042"
                           zFract="0.24968944"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91857"
                           xFract="0.63372548"
                           y3="2.85585"
                           yFract="0.63673882"
                           z3="5.65193"
                           zFract="0.24752401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2373"
                           xFract="0.29315646"
                           y3="1.25496"
                           yFract="0.27980522"
                           z3="7.6117"
                           zFract="0.35033686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50386"
                           xFract="0.286068"
                           y3="3.52352"
                           yFract="0.78560217"
                           z3="7.72906"
                           zFract="0.34842692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77709"
                           xFract="0.78432384"
                           y3="1.25359"
                           yFract="0.27949977"
                           z3="7.76478"
                           zFract="0.35022821"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0953"
                           xFract="0.7867788"
                           y3="3.52613"
                           yFract="0.78618409"
                           z3="7.80344"
                           zFract="0.34445191"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3548"
                           xFract="0.41588055"
                           y3="2.09522"
                           yFract="0.46714915"
                           z3="10.03267"
                           zFract="0.45985672"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87432"
                           xFract="-0.05226335"
                           y3="1.99253"
                           yFract="0.44425344"
                           z3="8.26004"
                           zFract="0.3836069"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03346"
                           xFract="0.78543421"
                           y3="3.43059"
                           yFract="0.76488254"
                           z3="12.5775"
                           zFract="0.56988489"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40139"
                           xFract="0.63004688"
                           y3="3.72943"
                           yFract="0.83151175"
                           z3="12.80973"
                           zFract="0.58215919"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05396"
                           xFract="0.13674393"
                           y3="0.60342"
                           yFract="0.13453821"
                           z3="5.40498"
                           zFract="0.2507936"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36147"
                           xFract="0.13943925"
                           y3="2.85517"
                           yFract="0.6365872"
                           z3="5.49548"
                           zFract="0.24752713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64148"
                           xFract="0.6355074"
                           y3="0.61674"
                           yFract="0.13750803"
                           z3="5.54145"
                           zFract="0.24973954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91689"
                           xFract="0.63339291"
                           y3="2.85592"
                           yFract="0.63675442"
                           z3="5.65177"
                           zFract="0.24752119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23808"
                           xFract="0.29345164"
                           y3="1.25366"
                           yFract="0.27951538"
                           z3="7.61048"
                           zFract="0.35027926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50389"
                           xFract="0.28610823"
                           y3="3.52321"
                           yFract="0.78553305"
                           z3="7.7291"
                           zFract="0.34842923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77607"
                           xFract="0.78414775"
                           y3="1.2534"
                           yFract="0.27945741"
                           z3="7.76494"
                           zFract="0.35023902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09505"
                           xFract="0.78664606"
                           y3="3.52689"
                           yFract="0.78635354"
                           z3="7.80367"
                           zFract="0.34446221"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35573"
                           xFract="0.41613364"
                           y3="2.09456"
                           yFract="0.467002"
                           z3="10.03325"
                           zFract="0.45988248"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87456"
                           xFract="-0.05221695"
                           y3="1.99253"
                           yFract="0.44425344"
                           z3="8.25994"
                           zFract="0.38360149"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03312"
                           xFract="0.78542734"
                           y3="3.43006"
                           yFract="0.76476438"
                           z3="12.57993"
                           zFract="0.57000133"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40203"
                           xFract="0.63021392"
                           y3="3.72904"
                           yFract="0.8314248"
                           z3="12.81299"
                           zFract="0.5823117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0539"
                           xFract="0.13672345"
                           y3="0.6035"
                           yFract="0.13455604"
                           z3="5.40492"
                           zFract="0.25079081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36143"
                           xFract="0.13942707"
                           y3="2.85521"
                           yFract="0.63659612"
                           z3="5.4955"
                           zFract="0.24752812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64138"
                           xFract="0.63549362"
                           y3="0.61669"
                           yFract="0.13749688"
                           z3="5.54142"
                           zFract="0.2497385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91678"
                           xFract="0.63338164"
                           y3="2.85583"
                           yFract="0.63673436"
                           z3="5.65183"
                           zFract="0.24752449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23788"
                           xFract="0.29341853"
                           y3="1.25361"
                           yFract="0.27950423"
                           z3="7.61043"
                           zFract="0.35027756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5039"
                           xFract="0.28611127"
                           y3="3.5232"
                           yFract="0.78553082"
                           z3="7.72905"
                           zFract="0.34842686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7761"
                           xFract="0.78413911"
                           y3="1.25353"
                           yFract="0.27948639"
                           z3="7.76506"
                           zFract="0.35024437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0951"
                           xFract="0.78668127"
                           y3="3.52666"
                           yFract="0.78630226"
                           z3="7.80384"
                           zFract="0.34447046"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35588"
                           xFract="0.41617597"
                           y3="2.09444"
                           yFract="0.46697524"
                           z3="10.03335"
                           zFract="0.45988697"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87451"
                           xFract="-0.05222662"
                           y3="1.99253"
                           yFract="0.44425344"
                           z3="8.25976"
                           zFract="0.38359315"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03296"
                           xFract="0.78540641"
                           y3="3.42997"
                           yFract="0.76474431"
                           z3="12.58055"
                           zFract="0.57003117"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40228"
                           xFract="0.6302778"
                           y3="3.7289"
                           yFract="0.83139359"
                           z3="12.81375"
                           zFract="0.58234705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05375"
                           xFract="0.13667112"
                           y3="0.60371"
                           yFract="0.13460286"
                           z3="5.40478"
                           zFract="0.25078429"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36132"
                           xFract="0.13939359"
                           y3="2.85532"
                           yFract="0.63662065"
                           z3="5.49554"
                           zFract="0.24753014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64112"
                           xFract="0.63545447"
                           y3="0.61659"
                           yFract="0.13747458"
                           z3="5.54134"
                           zFract="0.24973564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91651"
                           xFract="0.63335276"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.65199"
                           zFract="0.24753316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23737"
                           xFract="0.29333215"
                           y3="1.2535"
                           yFract="0.2794797"
                           z3="7.61031"
                           zFract="0.35027356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50392"
                           xFract="0.28611736"
                           y3="3.52318"
                           yFract="0.78552636"
                           z3="7.72893"
                           zFract="0.34842118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77616"
                           xFract="0.78411517"
                           y3="1.25385"
                           yFract="0.27955774"
                           z3="7.76534"
                           zFract="0.35025687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09523"
                           xFract="0.78676749"
                           y3="3.52611"
                           yFract="0.78617963"
                           z3="7.80424"
                           zFract="0.34448987"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35625"
                           xFract="0.4162786"
                           y3="2.09416"
                           yFract="0.46691281"
                           z3="10.03358"
                           zFract="0.45989721"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87441"
                           xFract="-0.05224595"
                           y3="1.99253"
                           yFract="0.44425344"
                           z3="8.25933"
                           zFract="0.38357316"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03256"
                           xFract="0.78535462"
                           y3="3.42974"
                           yFract="0.76469303"
                           z3="12.58207"
                           zFract="0.57010438"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40291"
                           xFract="0.63043736"
                           y3="3.72856"
                           yFract="0.83131778"
                           z3="12.8156"
                           zFract="0.58243302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05373"
                           xFract="0.13666504"
                           y3="0.60373"
                           yFract="0.13460732"
                           z3="5.40475"
                           zFract="0.2507829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3613"
                           xFract="0.1393875"
                           y3="2.85534"
                           yFract="0.63662511"
                           z3="5.49555"
                           zFract="0.24753064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64109"
                           xFract="0.635452"
                           y3="0.61656"
                           yFract="0.13746789"
                           z3="5.54132"
                           zFract="0.24973484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91649"
                           xFract="0.63335223"
                           y3="2.85559"
                           yFract="0.63668085"
                           z3="5.65202"
                           zFract="0.24753469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23729"
                           xFract="0.29331668"
                           y3="1.2535"
                           yFract="0.2794797"
                           z3="7.61031"
                           zFract="0.35027379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50392"
                           xFract="0.28611847"
                           y3="3.52317"
                           yFract="0.78552413"
                           z3="7.72891"
                           zFract="0.34842026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77617"
                           xFract="0.78411266"
                           y3="1.25389"
                           yFract="0.27956666"
                           z3="7.76538"
                           zFract="0.35025866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09526"
                           xFract="0.78678328"
                           y3="3.52602"
                           yFract="0.78615957"
                           z3="7.8043"
                           zFract="0.34449276"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3563"
                           xFract="0.41629271"
                           y3="2.09412"
                           yFract="0.4669039"
                           z3="10.03361"
                           zFract="0.45989855"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8744"
                           xFract="-0.05224677"
                           y3="1.99252"
                           yFract="0.44425121"
                           z3="8.25927"
                           zFract="0.38357038"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03259"
                           xFract="0.78536931"
                           y3="3.42966"
                           yFract="0.76467519"
                           z3="12.58228"
                           zFract="0.57011433"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40292"
                           xFract="0.6304404"
                           y3="3.72855"
                           yFract="0.83131555"
                           z3="12.81593"
                           zFract="0.58244857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05365"
                           xFract="0.13664069"
                           y3="0.60381"
                           yFract="0.13462516"
                           z3="5.40468"
                           zFract="0.2507797"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36124"
                           xFract="0.13937035"
                           y3="2.85539"
                           yFract="0.63663625"
                           z3="5.4956"
                           zFract="0.24753309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64098"
                           xFract="0.63543962"
                           y3="0.61648"
                           yFract="0.13745006"
                           z3="5.54125"
                           zFract="0.24973199"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91643"
                           xFract="0.63335062"
                           y3="2.8555"
                           yFract="0.63666078"
                           z3="5.6521"
                           zFract="0.24753878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23706"
                           xFract="0.29327555"
                           y3="1.25347"
                           yFract="0.27947301"
                           z3="7.61029"
                           zFract="0.35027356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50393"
                           xFract="0.2861204"
                           y3="3.52317"
                           yFract="0.78552413"
                           z3="7.72885"
                           zFract="0.3484174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77618"
                           xFract="0.78409905"
                           y3="1.25403"
                           yFract="0.27959787"
                           z3="7.76549"
                           zFract="0.35026358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09534"
                           xFract="0.78682651"
                           y3="3.52577"
                           yFract="0.78610383"
                           z3="7.80448"
                           zFract="0.34450143"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35645"
                           xFract="0.41633504"
                           y3="2.0940"
                           yFract="0.46687714"
                           z3="10.03371"
                           zFract="0.45990303"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87434"
                           xFract="-0.05225837"
                           y3="1.99252"
                           yFract="0.44425121"
                           z3="8.25908"
                           zFract="0.38356159"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03268"
                           xFract="0.78541336"
                           y3="3.42942"
                           yFract="0.76462168"
                           z3="12.5829"
                           zFract="0.5701437"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40295"
                           xFract="0.63044954"
                           y3="3.72852"
                           yFract="0.83130886"
                           z3="12.81692"
                           zFract="0.58249521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0535"
                           xFract="0.13659392"
                           y3="0.60397"
                           yFract="0.13466083"
                           z3="5.40454"
                           zFract="0.25077326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36113"
                           xFract="0.13933909"
                           y3="2.85548"
                           yFract="0.63665632"
                           z3="5.49568"
                           zFract="0.24753703"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64076"
                           xFract="0.63541374"
                           y3="0.61633"
                           yFract="0.13741661"
                           z3="5.54112"
                           zFract="0.24972674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9163"
                           xFract="0.63334659"
                           y3="2.85531"
                           yFract="0.63661842"
                           z3="5.65226"
                           zFract="0.24754702"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2366"
                           xFract="0.29319217"
                           y3="1.25342"
                           yFract="0.27946187"
                           z3="7.61025"
                           zFract="0.35027308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50394"
                           xFract="0.28612345"
                           y3="3.52316"
                           yFract="0.7855219"
                           z3="7.72873"
                           zFract="0.34841173"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77622"
                           xFract="0.7840779"
                           y3="1.25429"
                           yFract="0.27965584"
                           z3="7.76573"
                           zFract="0.35027435"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09549"
                           xFract="0.78691104"
                           y3="3.52527"
                           yFract="0.78599235"
                           z3="7.80482"
                           zFract="0.34451787"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35675"
                           xFract="0.41641969"
                           y3="2.09376"
                           yFract="0.46682363"
                           z3="10.03391"
                           zFract="0.45991199"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87423"
                           xFract="-0.05227742"
                           y3="1.9925"
                           yFract="0.44424675"
                           z3="8.25872"
                           zFract="0.38354497"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03285"
                           xFract="0.78549954"
                           y3="3.42894"
                           yFract="0.76451466"
                           z3="12.58415"
                           zFract="0.57020295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4030"
                           xFract="0.63046698"
                           y3="3.72845"
                           yFract="0.83129325"
                           z3="12.81889"
                           zFract="0.58258807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05321"
                           xFract="0.13650342"
                           y3="0.60428"
                           yFract="0.13472995"
                           z3="5.40424"
                           zFract="0.25075944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36089"
                           xFract="0.13927159"
                           y3="2.85567"
                           yFract="0.63669868"
                           z3="5.49585"
                           zFract="0.24754542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64032"
                           xFract="0.63536311"
                           y3="0.61602"
                           yFract="0.1373475"
                           z3="5.54087"
                           zFract="0.24971674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91604"
                           xFract="0.63333853"
                           y3="2.85493"
                           yFract="0.63653369"
                           z3="5.65259"
                           zFract="0.24756396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23567"
                           xFract="0.29302348"
                           y3="1.25332"
                           yFract="0.27943957"
                           z3="7.61019"
                           zFract="0.35027311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50395"
                           xFract="0.28612871"
                           y3="3.52313"
                           yFract="0.78551521"
                           z3="7.72849"
                           zFract="0.34840043"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7763"
                           xFract="0.78403451"
                           y3="1.25482"
                           yFract="0.27977401"
                           z3="7.7662"
                           zFract="0.35029539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09581"
                           xFract="0.78708508"
                           y3="3.52426"
                           yFract="0.78576716"
                           z3="7.80551"
                           zFract="0.34455116"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35735"
                           xFract="0.416589"
                           y3="2.09328"
                           yFract="0.46671661"
                           z3="10.0343"
                           zFract="0.45992945"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87402"
                           xFract="-0.05231469"
                           y3="1.99247"
                           yFract="0.44424006"
                           z3="8.25799"
                           zFract="0.38351121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03319"
                           xFract="0.78567189"
                           y3="3.42798"
                           yFract="0.76430062"
                           z3="12.58664"
                           zFract="0.57032097"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40311"
                           xFract="0.63050268"
                           y3="3.72832"
                           yFract="0.83126427"
                           z3="12.82285"
                           zFract="0.58277468"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05338"
                           xFract="0.13655739"
                           y3="0.60409"
                           yFract="0.13468759"
                           z3="5.40442"
                           zFract="0.25076775"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36103"
                           xFract="0.13931087"
                           y3="2.85556"
                           yFract="0.63667416"
                           z3="5.49575"
                           zFract="0.24754048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64058"
                           xFract="0.63539338"
                           y3="0.6162"
                           yFract="0.13738763"
                           z3="5.54102"
                           zFract="0.24972276"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9162"
                           xFract="0.63334392"
                           y3="2.85516"
                           yFract="0.63658497"
                           z3="5.6524"
                           zFract="0.24755416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23623"
                           xFract="0.29312508"
                           y3="1.25338"
                           yFract="0.27945295"
                           z3="7.61023"
                           zFract="0.35027328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50394"
                           xFract="0.28612456"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="7.72864"
                           zFract="0.3484075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77625"
                           xFract="0.78406038"
                           y3="1.2545"
                           yFract="0.27970266"
                           z3="7.76592"
                           zFract="0.35028287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09562"
                           xFract="0.7869806"
                           y3="3.52487"
                           yFract="0.78590316"
                           z3="7.8051"
                           zFract="0.34453136"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35699"
                           xFract="0.41648719"
                           y3="2.09357"
                           yFract="0.46678127"
                           z3="10.03407"
                           zFract="0.45991916"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87415"
                           xFract="-0.05229177"
                           y3="1.99249"
                           yFract="0.44424452"
                           z3="8.25843"
                           zFract="0.38353154"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03298"
                           xFract="0.78556687"
                           y3="3.42856"
                           yFract="0.76442994"
                           z3="12.58514"
                           zFract="0.57024989"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40305"
                           xFract="0.6304822"
                           y3="3.7284"
                           yFract="0.83128211"
                           z3="12.82047"
                           zFract="0.5826625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05332"
                           xFract="0.13654357"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.40437"
                           zFract="0.25076553"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.13930091"
                           y3="2.85558"
                           yFract="0.63667862"
                           z3="5.49579"
                           zFract="0.24754245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64052"
                           xFract="0.63539178"
                           y3="0.61611"
                           yFract="0.13736756"
                           z3="5.54101"
                           zFract="0.24972262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91622"
                           xFract="0.63335334"
                           y3="2.85511"
                           yFract="0.63657383"
                           z3="5.65245"
                           zFract="0.24755654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23621"
                           xFract="0.29312677"
                           y3="1.25333"
                           yFract="0.2794418"
                           z3="7.61025"
                           zFract="0.35027436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50393"
                           xFract="0.28612263"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="7.7286"
                           zFract="0.34840564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77614"
                           xFract="0.78404245"
                           y3="1.25447"
                           yFract="0.27969597"
                           z3="7.76592"
                           zFract="0.35028323"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09567"
                           xFract="0.78699138"
                           y3="3.52486"
                           yFract="0.78590093"
                           z3="7.80513"
                           zFract="0.34453265"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35707"
                           xFract="0.41651265"
                           y3="2.09348"
                           yFract="0.4667612"
                           z3="10.03411"
                           zFract="0.45992097"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87411"
                           xFract="-0.05229729"
                           y3="1.99247"
                           yFract="0.44424006"
                           z3="8.25842"
                           zFract="0.38353122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03298"
                           xFract="0.78558353"
                           y3="3.42841"
                           yFract="0.76439649"
                           z3="12.58564"
                           zFract="0.57027371"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40314"
                           xFract="0.63050626"
                           y3="3.72834"
                           yFract="0.83126873"
                           z3="12.8212"
                           zFract="0.58269676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="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="0.13649824"
                           y3="0.60417"
                           yFract="0.13470543"
                           z3="5.40423"
                           zFract="0.25075941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36087"
                           xFract="0.13926883"
                           y3="2.85566"
                           yFract="0.63669645"
                           z3="5.49593"
                           zFract="0.24754926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64034"
                           xFract="0.63538808"
                           y3="0.61583"
                           yFract="0.13730513"
                           z3="5.54096"
                           zFract="0.24972125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91628"
                           xFract="0.63337938"
                           y3="2.85498"
                           yFract="0.63654484"
                           z3="5.65261"
                           zFract="0.24756413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23614"
                           xFract="0.293131"
                           y3="1.25317"
                           yFract="0.27940613"
                           z3="7.61032"
                           zFract="0.35027813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50388"
                           xFract="0.28611296"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="7.72848"
                           zFract="0.34840013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7758"
                           xFract="0.78398671"
                           y3="1.25438"
                           yFract="0.27967591"
                           z3="7.76592"
                           zFract="0.35028437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09581"
                           xFract="0.78701844"
                           y3="3.52486"
                           yFract="0.78590093"
                           z3="7.80525"
                           zFract="0.3445379"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35729"
                           xFract="0.41658184"
                           y3="2.09324"
                           yFract="0.46670769"
                           z3="10.03426"
                           zFract="0.45992781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87401"
                           xFract="-0.05230996"
                           y3="1.99241"
                           yFract="0.44422669"
                           z3="8.25838"
                           zFract="0.38352972"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03295"
                           xFract="0.78562771"
                           y3="3.42796"
                           yFract="0.76429616"
                           z3="12.58716"
                           zFract="0.57034622"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40343"
                           xFract="0.63058232"
                           y3="3.72816"
                           yFract="0.8312286"
                           z3="12.82339"
                           zFract="0.58279949"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05271"
                           xFract="0.13640565"
                           y3="0.60429"
                           yFract="0.13473218"
                           z3="5.40394"
                           zFract="0.25074672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36062"
                           xFract="0.13920495"
                           y3="2.8558"
                           yFract="0.63672767"
                           z3="5.49621"
                           zFract="0.24756295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63997"
                           xFract="0.63537874"
                           y3="0.61527"
                           yFract="0.13718028"
                           z3="5.54087"
                           zFract="0.24971901"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91642"
                           xFract="0.63343532"
                           y3="2.85472"
                           yFract="0.63648687"
                           z3="5.65294"
                           zFract="0.24757972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23602"
                           xFract="0.29314445"
                           y3="1.25284"
                           yFract="0.27933255"
                           z3="7.61045"
                           zFract="0.35028516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50379"
                           xFract="0.28609556"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="7.72825"
                           zFract="0.34838954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77511"
                           xFract="0.7838733"
                           y3="1.2542"
                           yFract="0.27963577"
                           z3="7.76592"
                           zFract="0.35028666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0961"
                           xFract="0.78707673"
                           y3="3.52484"
                           yFract="0.78589648"
                           z3="7.80549"
                           zFract="0.34454842"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35775"
                           xFract="0.41672519"
                           y3="2.09275"
                           yFract="0.46659844"
                           z3="10.03455"
                           zFract="0.45994097"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87381"
                           xFract="-0.05233529"
                           y3="1.99229"
                           yFract="0.44419993"
                           z3="8.25831"
                           zFract="0.3835272"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0329"
                           xFract="0.785718"
                           y3="3.42706"
                           yFract="0.7640955"
                           z3="12.59019"
                           zFract="0.57049073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4040"
                           xFract="0.6307325"
                           y3="3.7278"
                           yFract="0.83114833"
                           z3="12.82779"
                           zFract="0.5830059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05191"
                           xFract="0.13622433"
                           y3="0.60453"
                           yFract="0.13478569"
                           z3="5.40337"
                           zFract="0.25072175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36013"
                           xFract="0.1390769"
                           y3="2.8561"
                           yFract="0.63679456"
                           z3="5.49677"
                           zFract="0.24759027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63923"
                           xFract="0.63535895"
                           y3="0.61416"
                           yFract="0.13693279"
                           z3="5.54069"
                           zFract="0.24971451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91668"
                           xFract="0.63354445"
                           y3="2.85419"
                           yFract="0.6363687"
                           z3="5.6536"
                           zFract="0.24761097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23576"
                           xFract="0.29316638"
                           y3="1.25219"
                           yFract="0.27918762"
                           z3="7.61072"
                           zFract="0.35029972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50361"
                           xFract="0.28605965"
                           y3="3.52316"
                           yFract="0.7855219"
                           z3="7.72779"
                           zFract="0.34836836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77374"
                           xFract="0.78364954"
                           y3="1.25383"
                           yFract="0.27955328"
                           z3="7.76592"
                           zFract="0.35029123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09667"
                           xFract="0.78719026"
                           y3="3.52481"
                           yFract="0.78588979"
                           z3="7.80596"
                           zFract="0.34456898"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35866"
                           xFract="0.41700996"
                           y3="2.09177"
                           yFract="0.46637994"
                           z3="10.03514"
                           zFract="0.4599678"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87341"
                           xFract="-0.05238708"
                           y3="1.99206"
                           yFract="0.44414865"
                           z3="8.25816"
                           zFract="0.38352167"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0328"
                           xFract="0.78589747"
                           y3="3.42527"
                           yFract="0.7636964"
                           z3="12.59624"
                           zFract="0.57077926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40515"
                           xFract="0.63103479"
                           y3="3.72708"
                           yFract="0.8309878"
                           z3="12.83657"
                           zFract="0.58341776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0503"
                           xFract="0.13585976"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.40222"
                           zFract="0.25067137"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35915"
                           xFract="0.13882191"
                           y3="2.85669"
                           yFract="0.6369261"
                           z3="5.49788"
                           zFract="0.24764445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63775"
                           xFract="0.6353205"
                           y3="0.61193"
                           yFract="0.13643559"
                           z3="5.54033"
                           zFract="0.24970553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91721"
                           xFract="0.63376353"
                           y3="2.85314"
                           yFract="0.6361346"
                           z3="5.65491"
                           zFract="0.24767296"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23525"
                           xFract="0.29321216"
                           y3="1.25089"
                           yFract="0.27889778"
                           z3="7.61125"
                           zFract="0.35032835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50324"
                           xFract="0.28598701"
                           y3="3.52317"
                           yFract="0.78552413"
                           z3="7.72686"
                           zFract="0.34832556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7710"
                           xFract="0.78320089"
                           y3="1.2531"
                           yFract="0.27939052"
                           z3="7.76592"
                           zFract="0.35030035"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09783"
                           xFract="0.7874223"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.80691"
                           zFract="0.34461054"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36048"
                           xFract="0.4175795"
                           y3="2.08981"
                           yFract="0.46594294"
                           z3="10.03631"
                           zFract="0.46002099"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87261"
                           xFract="-0.05249066"
                           y3="1.9916"
                           yFract="0.44404609"
                           z3="8.25788"
                           zFract="0.38351154"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03261"
                           xFract="0.78626056"
                           y3="3.42167"
                           yFract="0.76289375"
                           z3="12.60835"
                           zFract="0.5713568"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40745"
                           xFract="0.63163938"
                           y3="3.72564"
                           yFract="0.83066674"
                           z3="12.85414"
                           zFract="0.58424194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05021"
                           xFract="0.13584236"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.40218"
                           zFract="0.25066975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35913"
                           xFract="0.13882138"
                           y3="2.85666"
                           yFract="0.63691941"
                           z3="5.49792"
                           zFract="0.24764644"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63764"
                           xFract="0.63530812"
                           y3="0.61185"
                           yFract="0.13641775"
                           z3="5.54032"
                           zFract="0.24970551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91719"
                           xFract="0.63376633"
                           y3="2.85308"
                           yFract="0.63612122"
                           z3="5.65496"
                           zFract="0.24767548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23521"
                           xFract="0.29321109"
                           y3="1.25083"
                           yFract="0.2788844"
                           z3="7.61129"
                           zFract="0.35033046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50322"
                           xFract="0.28598536"
                           y3="3.52315"
                           yFract="0.78551967"
                           z3="7.72683"
                           zFract="0.34832424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77087"
                           xFract="0.78318353"
                           y3="1.25303"
                           yFract="0.27937491"
                           z3="7.76593"
                           zFract="0.35030132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09784"
                           xFract="0.78742423"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.80697"
                           zFract="0.34461334"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36059"
                           xFract="0.41761632"
                           y3="2.08967"
                           yFract="0.46591173"
                           z3="10.03638"
                           zFract="0.4600242"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87255"
                           xFract="-0.05249559"
                           y3="1.99154"
                           yFract="0.44403271"
                           z3="8.25787"
                           zFract="0.38351134"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03246"
                           xFract="0.78625599"
                           y3="3.42145"
                           yFract="0.7628447"
                           z3="12.60935"
                           zFract="0.57140475"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40776"
                           xFract="0.63171819"
                           y3="3.72547"
                           yFract="0.83062883"
                           z3="12.85546"
                           zFract="0.58430357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04992"
                           xFract="0.13578629"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.40207"
                           zFract="0.2506654"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35909"
                           xFract="0.13882142"
                           y3="2.85659"
                           yFract="0.63690381"
                           z3="5.49804"
                           zFract="0.24765233"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63731"
                           xFract="0.63527319"
                           y3="0.61159"
                           yFract="0.13635979"
                           z3="5.54029"
                           zFract="0.24970548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91715"
                           xFract="0.6337808"
                           y3="2.85288"
                           yFract="0.63607663"
                           z3="5.6551"
                           zFract="0.24768253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23507"
                           xFract="0.29320624"
                           y3="1.25063"
                           yFract="0.27883981"
                           z3="7.61142"
                           zFract="0.35033732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50317"
                           xFract="0.28598125"
                           y3="3.5231"
                           yFract="0.78550853"
                           z3="7.72671"
                           zFract="0.34831881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77045"
                           xFract="0.78312344"
                           y3="1.25284"
                           yFract="0.27933255"
                           z3="7.76593"
                           zFract="0.35030285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0979"
                           xFract="0.78743583"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.80714"
                           zFract="0.34462119"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36092"
                           xFract="0.41772787"
                           y3="2.08924"
                           yFract="0.46581585"
                           z3="10.03657"
                           zFract="0.46003293"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87237"
                           xFract="-0.0525104"
                           y3="1.99136"
                           yFract="0.44399258"
                           z3="8.25784"
                           zFract="0.38351075"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03204"
                           xFract="0.7862481"
                           y3="3.42079"
                           yFract="0.76269754"
                           z3="12.61233"
                           zFract="0.57154757"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40869"
                           xFract="0.63195685"
                           y3="3.72494"
                           yFract="0.83051067"
                           z3="12.85943"
                           zFract="0.58448896"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04936"
                           xFract="0.13567803"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.40185"
                           zFract="0.25065664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35901"
                           xFract="0.1388215"
                           y3="2.85645"
                           yFract="0.63687259"
                           z3="5.49828"
                           zFract="0.24766411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63666"
                           xFract="0.63520417"
                           y3="0.61108"
                           yFract="0.13624608"
                           z3="5.54022"
                           zFract="0.24970491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91706"
                           xFract="0.63380672"
                           y3="2.85249"
                           yFract="0.63598967"
                           z3="5.65539"
                           zFract="0.24769711"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2348"
                           xFract="0.29319847"
                           y3="1.25023"
                           yFract="0.27875062"
                           z3="7.61168"
                           zFract="0.35035103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50306"
                           xFract="0.28597109"
                           y3="3.5230"
                           yFract="0.78548623"
                           z3="7.72649"
                           zFract="0.34830892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76961"
                           xFract="0.78300213"
                           y3="1.25247"
                           yFract="0.27925005"
                           z3="7.76594"
                           zFract="0.35030636"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09802"
                           xFract="0.78745903"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.80749"
                           zFract="0.34463734"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36158"
                           xFract="0.41794987"
                           y3="2.08839"
                           yFract="0.46562634"
                           z3="10.03696"
                           zFract="0.46005083"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87201"
                           xFract="-0.05254002"
                           y3="1.9910"
                           yFract="0.44391231"
                           z3="8.2578"
                           zFract="0.3835105"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03119"
                           xFract="0.78623037"
                           y3="3.41947"
                           yFract="0.76240324"
                           z3="12.6183"
                           zFract="0.57183371"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41056"
                           xFract="0.63243499"
                           y3="3.72389"
                           yFract="0.83027656"
                           z3="12.86736"
                           zFract="0.58485921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0496"
                           xFract="0.13572443"
                           y3="0.60501"
                           yFract="0.13489271"
                           z3="5.40195"
                           zFract="0.25066066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35905"
                           xFract="0.13882257"
                           y3="2.85651"
                           yFract="0.63688597"
                           z3="5.49818"
                           zFract="0.24765918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63694"
                           xFract="0.63523387"
                           y3="0.6113"
                           yFract="0.13629513"
                           z3="5.54025"
                           zFract="0.24970515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9171"
                           xFract="0.63379557"
                           y3="2.85266"
                           yFract="0.63602758"
                           z3="5.65527"
                           zFract="0.24769106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23492"
                           xFract="0.29320278"
                           y3="1.2504"
                           yFract="0.27878853"
                           z3="7.61157"
                           zFract="0.35034521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50311"
                           xFract="0.2859752"
                           y3="3.52305"
                           yFract="0.78549738"
                           z3="7.72659"
                           zFract="0.34831341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76997"
                           xFract="0.78305396"
                           y3="1.25263"
                           yFract="0.27928573"
                           z3="7.76594"
                           zFract="0.35030505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09797"
                           xFract="0.78744936"
                           y3="3.52474"
                           yFract="0.78587418"
                           z3="7.80734"
                           zFract="0.34463041"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3613"
                           xFract="0.41785465"
                           y3="2.08876"
                           yFract="0.46570883"
                           z3="10.03679"
                           zFract="0.46004301"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87216"
                           xFract="-0.05252879"
                           y3="1.99116"
                           yFract="0.44394799"
                           z3="8.25782"
                           zFract="0.38351075"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03155"
                           xFract="0.78623666"
                           y3="3.42004"
                           yFract="0.76253032"
                           z3="12.61574"
                           zFract="0.57171102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40975"
                           xFract="0.63222841"
                           y3="3.72434"
                           yFract="0.83037689"
                           z3="12.86395"
                           zFract="0.58470002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04956"
                           xFract="0.13572669"
                           y3="0.60492"
                           yFract="0.13487265"
                           z3="5.40203"
                           zFract="0.2506647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35917"
                           xFract="0.13886687"
                           y3="2.85632"
                           yFract="0.63684361"
                           z3="5.49811"
                           zFract="0.24765585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63683"
                           xFract="0.63520039"
                           y3="0.61141"
                           yFract="0.13631965"
                           z3="5.54028"
                           zFract="0.24970669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91695"
                           xFract="0.63377101"
                           y3="2.85262"
                           yFract="0.63601866"
                           z3="5.65519"
                           zFract="0.24768778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23483"
                           xFract="0.29318427"
                           y3="1.25041"
                           yFract="0.27879076"
                           z3="7.61161"
                           zFract="0.35034734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50312"
                           xFract="0.28598491"
                           y3="3.52298"
                           yFract="0.78548177"
                           z3="7.72664"
                           zFract="0.34831585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77001"
                           xFract="0.78306947"
                           y3="1.25256"
                           yFract="0.27927012"
                           z3="7.76595"
                           zFract="0.35030553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09782"
                           xFract="0.7874237"
                           y3="3.52471"
                           yFract="0.78586749"
                           z3="7.80738"
                           zFract="0.34463278"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36135"
                           xFract="0.41787986"
                           y3="2.08862"
                           yFract="0.46567762"
                           z3="10.03681"
                           zFract="0.46004404"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8721"
                           xFract="-0.05252595"
                           y3="1.99103"
                           yFract="0.443919"
                           z3="8.25783"
                           zFract="0.38351161"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03155"
                           xFract="0.78627664"
                           y3="3.41968"
                           yFract="0.76245006"
                           z3="12.61689"
                           zFract="0.57176584"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.40997"
                           xFract="0.63228538"
                           y3="3.72421"
                           yFract="0.83034791"
                           z3="12.86565"
                           zFract="0.58477975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04944"
                           xFract="0.13573348"
                           y3="0.60465"
                           yFract="0.13481245"
                           z3="5.40229"
                           zFract="0.25067776"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35955"
                           xFract="0.13900364"
                           y3="2.85575"
                           yFract="0.63671652"
                           z3="5.49791"
                           zFract="0.24764628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6365"
                           xFract="0.63509994"
                           y3="0.61174"
                           yFract="0.13639323"
                           z3="5.54035"
                           zFract="0.2497104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91649"
                           xFract="0.6336943"
                           y3="2.85251"
                           yFract="0.63599413"
                           z3="5.65497"
                           zFract="0.24767892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23457"
                           xFract="0.29312957"
                           y3="1.25045"
                           yFract="0.27879968"
                           z3="7.61175"
                           zFract="0.35035463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50314"
                           xFract="0.2860121"
                           y3="3.52277"
                           yFract="0.78543495"
                           z3="7.72678"
                           zFract="0.34832275"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77012"
                           xFract="0.78311295"
                           y3="1.25236"
                           yFract="0.27922553"
                           z3="7.76598"
                           zFract="0.35030696"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09737"
                           xFract="0.78734447"
                           y3="3.52464"
                           yFract="0.78585188"
                           z3="7.8075"
                           zFract="0.34463986"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36151"
                           xFract="0.41795744"
                           y3="2.0882"
                           yFract="0.46558398"
                           z3="10.03685"
                           zFract="0.46004616"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8719"
                           xFract="-0.05252241"
                           y3="1.99065"
                           yFract="0.44383428"
                           z3="8.25787"
                           zFract="0.38351471"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03155"
                           xFract="0.78639659"
                           y3="3.4186"
                           yFract="0.76220926"
                           z3="12.62034"
                           zFract="0.57193031"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41061"
                           xFract="0.63245243"
                           y3="3.72382"
                           yFract="0.83026095"
                           z3="12.87075"
                           zFract="0.58501902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0492"
                           xFract="0.13574705"
                           y3="0.60411"
                           yFract="0.13469205"
                           z3="5.4028"
                           zFract="0.2507034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3603"
                           xFract="0.13927747"
                           y3="2.85459"
                           yFract="0.63645789"
                           z3="5.49751"
                           zFract="0.24762719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63584"
                           xFract="0.63490015"
                           y3="0.61239"
                           yFract="0.13653815"
                           z3="5.54051"
                           zFract="0.24971876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91558"
                           xFract="0.63354392"
                           y3="2.85228"
                           yFract="0.63594285"
                           z3="5.65454"
                           zFract="0.24766166"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23404"
                           xFract="0.29301933"
                           y3="1.25052"
                           yFract="0.27881528"
                           z3="7.61203"
                           zFract="0.35036924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50319"
                           xFract="0.28606619"
                           y3="3.52237"
                           yFract="0.78534577"
                           z3="7.72707"
                           zFract="0.34833694"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77034"
                           xFract="0.7831999"
                           y3="1.25196"
                           yFract="0.27913634"
                           z3="7.76605"
                           zFract="0.35031029"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09647"
                           xFract="0.78718825"
                           y3="3.52448"
                           yFract="0.78581621"
                           z3="7.80774"
                           zFract="0.34465404"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36183"
                           xFract="0.41811371"
                           y3="2.08735"
                           yFract="0.46539446"
                           z3="10.03692"
                           zFract="0.46004996"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87149"
                           xFract="-0.05251727"
                           y3="1.98989"
                           yFract="0.44366483"
                           z3="8.25795"
                           zFract="0.38352093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03154"
                           xFract="0.78663233"
                           y3="3.41646"
                           yFract="0.76173213"
                           z3="12.62724"
                           zFract="0.57225925"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41188"
                           xFract="0.6327857"
                           y3="3.72303"
                           yFract="0.83008481"
                           z3="12.88094"
                           zFract="0.58549713"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04872"
                           xFract="0.13577531"
                           y3="0.60302"
                           yFract="0.13444902"
                           z3="5.40382"
                           zFract="0.2507547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3618"
                           xFract="0.13982291"
                           y3="2.85229"
                           yFract="0.63594508"
                           z3="5.4967"
                           zFract="0.24758851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63452"
                           xFract="0.63450057"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.54082"
                           zFract="0.24973501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91376"
                           xFract="0.63324203"
                           y3="2.85183"
                           yFract="0.63584252"
                           z3="5.65366"
                           zFract="0.24762617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23299"
                           xFract="0.29280078"
                           y3="1.25066"
                           yFract="0.2788465"
                           z3="7.61259"
                           zFract="0.35039844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50328"
                           xFract="0.28617466"
                           y3="3.52155"
                           yFract="0.78516294"
                           z3="7.72765"
                           zFract="0.3483654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77077"
                           xFract="0.783373"
                           y3="1.25115"
                           yFract="0.27895575"
                           z3="7.76618"
                           zFract="0.35031653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09468"
                           xFract="0.78687662"
                           y3="3.52417"
                           yFract="0.78574709"
                           z3="7.80822"
                           zFract="0.34468235"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36246"
                           xFract="0.41842209"
                           y3="2.08567"
                           yFract="0.46501989"
                           z3="10.03708"
                           zFract="0.46005849"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87069"
                           xFract="-0.05250201"
                           y3="1.98836"
                           yFract="0.4433237"
                           z3="8.25811"
                           zFract="0.38353334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03152"
                           xFract="0.78710603"
                           y3="3.41216"
                           yFract="0.7607734"
                           z3="12.64104"
                           zFract="0.57291715"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41444"
                           xFract="0.63345499"
                           y3="3.72146"
                           yFract="0.82973477"
                           z3="12.90132"
                           zFract="0.58645327"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04866"
                           xFract="0.1357937"
                           y3="0.60275"
                           yFract="0.13438882"
                           z3="5.4041"
                           zFract="0.25076852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3619"
                           xFract="0.13988555"
                           y3="2.8519"
                           yFract="0.63585813"
                           z3="5.49654"
                           zFract="0.24758133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6344"
                           xFract="0.63445738"
                           y3="0.61387"
                           yFract="0.13686813"
                           z3="5.54095"
                           zFract="0.24974119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91353"
                           xFract="0.63319868"
                           y3="2.85182"
                           yFract="0.63584029"
                           z3="5.65344"
                           zFract="0.24761648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2329"
                           xFract="0.29277228"
                           y3="1.25076"
                           yFract="0.27886879"
                           z3="7.61271"
                           zFract="0.35040419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50322"
                           xFract="0.28618972"
                           y3="3.52131"
                           yFract="0.78510943"
                           z3="7.72788"
                           zFract="0.34837682"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77093"
                           xFract="0.78342725"
                           y3="1.25094"
                           yFract="0.27890893"
                           z3="7.76618"
                           zFract="0.35031642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09425"
                           xFract="0.78680348"
                           y3="3.52408"
                           yFract="0.78572703"
                           z3="7.80812"
                           zFract="0.34467903"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36246"
                           xFract="0.41845652"
                           y3="2.08536"
                           yFract="0.46495077"
                           z3="10.03707"
                           zFract="0.46005854"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87055"
                           xFract="-0.05249797"
                           y3="1.98808"
                           yFract="0.44326127"
                           z3="8.25824"
                           zFract="0.38354034"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03104"
                           xFract="0.78709209"
                           y3="3.41145"
                           yFract="0.7606151"
                           z3="12.64421"
                           zFract="0.57306919"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41548"
                           xFract="0.63372046"
                           y3="3.72088"
                           yFract="0.82960545"
                           z3="12.90553"
                           zFract="0.58664974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04863"
                           xFract="0.13580234"
                           y3="0.60262"
                           yFract="0.13435984"
                           z3="5.40423"
                           zFract="0.25077495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36194"
                           xFract="0.13991328"
                           y3="2.85172"
                           yFract="0.63581799"
                           z3="5.49646"
                           zFract="0.24757774"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63434"
                           xFract="0.6344369"
                           y3="0.61395"
                           yFract="0.13688597"
                           z3="5.54101"
                           zFract="0.24974406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91343"
                           xFract="0.63318046"
                           y3="2.85181"
                           yFract="0.63583806"
                           z3="5.65334"
                           zFract="0.24761207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23285"
                           xFract="0.29275817"
                           y3="1.2508"
                           yFract="0.27887771"
                           z3="7.61276"
                           zFract="0.35040663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5032"
                           xFract="0.28619807"
                           y3="3.5212"
                           yFract="0.7850849"
                           z3="7.72798"
                           zFract="0.34838177"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7710"
                           xFract="0.78345078"
                           y3="1.25085"
                           yFract="0.27888886"
                           z3="7.76618"
                           zFract="0.35031637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09405"
                           xFract="0.78677037"
                           y3="3.52403"
                           yFract="0.78571588"
                           z3="7.80808"
                           zFract="0.3446778"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36247"
                           xFract="0.418474"
                           y3="2.08522"
                           yFract="0.46491956"
                           z3="10.03707"
                           zFract="0.46005874"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87049"
                           xFract="-0.05249625"
                           y3="1.98796"
                           yFract="0.44323452"
                           z3="8.2583"
                           zFract="0.38354354"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03082"
                           xFract="0.7870851"
                           y3="3.41113"
                           yFract="0.76054375"
                           z3="12.64565"
                           zFract="0.57313825"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41595"
                           xFract="0.63384021"
                           y3="3.72062"
                           yFract="0.82954748"
                           z3="12.90745"
                           zFract="0.58673935"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04857"
                           xFract="0.13581739"
                           y3="0.60238"
                           yFract="0.13430633"
                           z3="5.40448"
                           zFract="0.25078732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36202"
                           xFract="0.13996873"
                           y3="2.85136"
                           yFract="0.63573773"
                           z3="5.49632"
                           zFract="0.24757151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63423"
                           xFract="0.63439786"
                           y3="0.61411"
                           yFract="0.13692164"
                           z3="5.54112"
                           zFract="0.24974929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91323"
                           xFract="0.63314401"
                           y3="2.85179"
                           yFract="0.6358336"
                           z3="5.65314"
                           zFract="0.24760325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23276"
                           xFract="0.29273188"
                           y3="1.25088"
                           yFract="0.27889555"
                           z3="7.61286"
                           zFract="0.35041147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50315"
                           xFract="0.28621172"
                           y3="3.52099"
                           yFract="0.78503808"
                           z3="7.72819"
                           zFract="0.34839217"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77114"
                           xFract="0.78349895"
                           y3="1.25066"
                           yFract="0.2788465"
                           z3="7.76618"
                           zFract="0.35031628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09365"
                           xFract="0.78670192"
                           y3="3.52395"
                           yFract="0.78569804"
                           z3="7.80799"
                           zFract="0.34467485"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36247"
                           xFract="0.4185051"
                           y3="2.08494"
                           yFract="0.46485713"
                           z3="10.03706"
                           zFract="0.46005874"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87037"
                           xFract="-0.05249057"
                           y3="1.9877"
                           yFract="0.44317655"
                           z3="8.25841"
                           zFract="0.38354951"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03039"
                           xFract="0.78707304"
                           y3="3.41049"
                           yFract="0.76040106"
                           z3="12.64854"
                           zFract="0.57327682"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4169"
                           xFract="0.63408273"
                           y3="3.72009"
                           yFract="0.82942931"
                           z3="12.91128"
                           zFract="0.58691807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04856"
                           xFract="0.13582434"
                           y3="0.6023"
                           yFract="0.13428849"
                           z3="5.40456"
                           zFract="0.25079125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36205"
                           xFract="0.13998674"
                           y3="2.85125"
                           yFract="0.6357132"
                           z3="5.49627"
                           zFract="0.24756925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63419"
                           xFract="0.63438347"
                           y3="0.61417"
                           yFract="0.13693502"
                           z3="5.54116"
                           zFract="0.24975119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91316"
                           xFract="0.63313048"
                           y3="2.85179"
                           yFract="0.6358336"
                           z3="5.65307"
                           zFract="0.24760015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23274"
                           xFract="0.29272469"
                           y3="1.25091"
                           yFract="0.27890224"
                           z3="7.6129"
                           zFract="0.35041336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50314"
                           xFract="0.28621756"
                           y3="3.52092"
                           yFract="0.78502247"
                           z3="7.72825"
                           zFract="0.34839514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77118"
                           xFract="0.78351335"
                           y3="1.2506"
                           yFract="0.27883312"
                           z3="7.76618"
                           zFract="0.35031627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09353"
                           xFract="0.78668205"
                           y3="3.52392"
                           yFract="0.78569135"
                           z3="7.80796"
                           zFract="0.34467383"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36247"
                           xFract="0.41851399"
                           y3="2.08486"
                           yFract="0.46483929"
                           z3="10.03706"
                           zFract="0.46005887"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87033"
                           xFract="-0.05248942"
                           y3="1.98762"
                           yFract="0.44315871"
                           z3="8.25845"
                           zFract="0.38355164"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03025"
                           xFract="0.78706819"
                           y3="3.41029"
                           yFract="0.76035647"
                           z3="12.64944"
                           zFract="0.57332"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.4172"
                           xFract="0.63415961"
                           y3="3.71992"
                           yFract="0.82939141"
                           z3="12.91248"
                           zFract="0.58697407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.13584491"
                           y3="0.60208"
                           yFract="0.13423944"
                           z3="5.40479"
                           zFract="0.25080252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36173"
                           xFract="0.13993265"
                           y3="2.85118"
                           yFract="0.6356976"
                           z3="5.49622"
                           zFract="0.24756794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63435"
                           xFract="0.6344255"
                           y3="0.61407"
                           yFract="0.13691272"
                           z3="5.54131"
                           zFract="0.24975797"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91328"
                           xFract="0.63314479"
                           y3="2.85187"
                           yFract="0.63585144"
                           z3="5.65292"
                           zFract="0.2475926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23285"
                           xFract="0.29273373"
                           y3="1.25102"
                           yFract="0.27892676"
                           z3="7.61298"
                           zFract="0.35041663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50298"
                           xFract="0.28621551"
                           y3="3.52066"
                           yFract="0.7849645"
                           z3="7.72854"
                           zFract="0.34840971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77131"
                           xFract="0.7835618"
                           y3="1.25039"
                           yFract="0.2787863"
                           z3="7.76615"
                           zFract="0.35031483"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09323"
                           xFract="0.78663849"
                           y3="3.52379"
                           yFract="0.78566237"
                           z3="7.80763"
                           zFract="0.34465935"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3623"
                           xFract="0.4185"
                           y3="2.08469"
                           yFract="0.46480139"
                           z3="10.03703"
                           zFract="0.46005823"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87029"
                           xFract="-0.05248716"
                           y3="1.98753"
                           yFract="0.44313865"
                           z3="8.25868"
                           zFract="0.38356275"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03019"
                           xFract="0.78713211"
                           y3="3.40961"
                           yFract="0.76020486"
                           z3="12.65164"
                           zFract="0.57342503"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41767"
                           xFract="0.63428157"
                           y3="3.71964"
                           yFract="0.82932898"
                           z3="12.91573"
                           zFract="0.58712642"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04849"
                           xFract="0.13590855"
                           y3="0.60142"
                           yFract="0.13409229"
                           z3="5.40549"
                           zFract="0.25083677"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36075"
                           xFract="0.1397654"
                           y3="2.85098"
                           yFract="0.635653"
                           z3="5.49604"
                           zFract="0.24756261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63481"
                           xFract="0.63454442"
                           y3="0.6138"
                           yFract="0.13685253"
                           z3="5.54174"
                           zFract="0.24977737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91361"
                           xFract="0.63318083"
                           y3="2.85212"
                           yFract="0.63590718"
                           z3="5.65245"
                           zFract="0.24756907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23318"
                           xFract="0.29275977"
                           y3="1.25136"
                           yFract="0.27900257"
                           z3="7.61321"
                           zFract="0.35042596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50251"
                           xFract="0.28620905"
                           y3="3.5199"
                           yFract="0.78479506"
                           z3="7.7294"
                           zFract="0.34845289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7717"
                           xFract="0.78370717"
                           y3="1.24976"
                           yFract="0.27864583"
                           z3="7.76603"
                           zFract="0.3503091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09234"
                           xFract="0.78650863"
                           y3="3.52341"
                           yFract="0.78557764"
                           z3="7.80663"
                           zFract="0.3446154"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36179"
                           xFract="0.41845471"
                           y3="2.08421"
                           yFract="0.46469437"
                           z3="10.03693"
                           zFract="0.46005579"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87017"
                           xFract="-0.05247815"
                           y3="1.98724"
                           yFract="0.44307399"
                           z3="8.25935"
                           zFract="0.38359517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.03001"
                           xFract="0.7873261"
                           y3="3.40755"
                           yFract="0.75974556"
                           z3="12.65825"
                           zFract="0.57374065"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.41911"
                           xFract="0.63465326"
                           y3="3.7188"
                           yFract="0.8291417"
                           z3="12.92551"
                           zFract="0.58758479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04839"
                           xFract="0.13603582"
                           y3="0.6001"
                           yFract="0.13379798"
                           z3="5.40687"
                           zFract="0.25090433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3588"
                           xFract="0.13943395"
                           y3="2.85057"
                           yFract="0.63556159"
                           z3="5.4957"
                           zFract="0.24755289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63573"
                           xFract="0.63478226"
                           y3="0.61326"
                           yFract="0.13673213"
                           z3="5.5426"
                           zFract="0.24981617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91429"
                           xFract="0.63325676"
                           y3="2.85262"
                           yFract="0.63601866"
                           z3="5.65152"
                           zFract="0.24752242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23384"
                           xFract="0.29281296"
                           y3="1.25203"
                           yFract="0.27915195"
                           z3="7.61367"
                           zFract="0.35044462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50157"
                           xFract="0.28619836"
                           y3="3.51836"
                           yFract="0.7844517"
                           z3="7.73111"
                           zFract="0.3485388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77247"
                           xFract="0.78399486"
                           y3="1.24851"
                           yFract="0.27836713"
                           z3="7.76581"
                           zFract="0.35029859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09056"
                           xFract="0.78625003"
                           y3="3.52264"
                           yFract="0.78540596"
                           z3="7.80465"
                           zFract="0.34452847"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36078"
                           xFract="0.41836718"
                           y3="2.08324"
                           yFract="0.4644781"
                           z3="10.03673"
                           zFract="0.4600509"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86994"
                           xFract="-0.0524582"
                           y3="1.98666"
                           yFract="0.44294467"
                           z3="8.26071"
                           zFract="0.38366093"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02963"
                           xFract="0.7877091"
                           y3="3.40344"
                           yFract="0.7588292"
                           z3="12.67146"
                           zFract="0.57437146"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42198"
                           xFract="0.6353947"
                           y3="3.71712"
                           yFract="0.82876712"
                           z3="12.94506"
                           zFract="0.58850109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04836"
                           xFract="0.13607555"
                           y3="0.59969"
                           yFract="0.13370657"
                           z3="5.4073"
                           zFract="0.25092538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35821"
                           xFract="0.13933432"
                           y3="2.85044"
                           yFract="0.63553261"
                           z3="5.4956"
                           zFract="0.2475501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63601"
                           xFract="0.63485527"
                           y3="0.61309"
                           yFract="0.13669422"
                           z3="5.54287"
                           zFract="0.24982837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91449"
                           xFract="0.63327766"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.65123"
                           zFract="0.2475079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23404"
                           xFract="0.29282941"
                           y3="1.25223"
                           yFract="0.27919654"
                           z3="7.61381"
                           zFract="0.35045031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50128"
                           xFract="0.28619449"
                           y3="3.51789"
                           yFract="0.78434691"
                           z3="7.73163"
                           zFract="0.34856494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7727"
                           xFract="0.78408264"
                           y3="1.24812"
                           yFract="0.27828018"
                           z3="7.76574"
                           zFract="0.35029528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09002"
                           xFract="0.78617228"
                           y3="3.5224"
                           yFract="0.78535245"
                           z3="7.80404"
                           zFract="0.34450167"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.36047"
                           xFract="0.41834057"
                           y3="2.08294"
                           yFract="0.46441121"
                           z3="10.03667"
                           zFract="0.46004946"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86987"
                           xFract="-0.05245174"
                           y3="1.98648"
                           yFract="0.44290454"
                           z3="8.26112"
                           zFract="0.38368076"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02952"
                           xFract="0.78782777"
                           y3="3.40218"
                           yFract="0.75854827"
                           z3="12.67551"
                           zFract="0.57456484"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42286"
                           xFract="0.63562258"
                           y3="3.7166"
                           yFract="0.82865118"
                           z3="12.95104"
                           zFract="0.58878137"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0487"
                           xFract="0.13618016"
                           y3="0.59934"
                           yFract="0.13362853"
                           z3="5.40741"
                           zFract="0.25093017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35771"
                           xFract="0.13920323"
                           y3="2.85075"
                           yFract="0.63560172"
                           z3="5.49578"
                           zFract="0.24755951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63666"
                           xFract="0.63499648"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.54272"
                           zFract="0.24981966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9146"
                           xFract="0.63330559"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.6512"
                           zFract="0.24750627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23411"
                           xFract="0.29286294"
                           y3="1.25205"
                           yFract="0.27915641"
                           z3="7.61386"
                           zFract="0.35045277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5008"
                           xFract="0.28613612"
                           y3="3.51758"
                           yFract="0.78427779"
                           z3="7.73186"
                           zFract="0.34857769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77297"
                           xFract="0.78418037"
                           y3="1.24771"
                           yFract="0.27818877"
                           z3="7.76576"
                           zFract="0.35029613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08988"
                           xFract="0.7862163"
                           y3="3.52176"
                           yFract="0.78520976"
                           z3="7.80364"
                           zFract="0.34448428"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35969"
                           xFract="0.41822309"
                           y3="2.08264"
                           yFract="0.46434432"
                           z3="10.03704"
                           zFract="0.46006966"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86995"
                           xFract="-0.05246959"
                           y3="1.98678"
                           yFract="0.44297143"
                           z3="8.26155"
                           zFract="0.38370031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02868"
                           xFract="0.78778422"
                           y3="3.40111"
                           yFract="0.7583097"
                           z3="12.68022"
                           zFract="0.57479112"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42455"
                           xFract="0.6360537"
                           y3="3.71566"
                           yFract="0.8284416"
                           z3="12.9574"
                           zFract="0.58907794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0487"
                           xFract="0.13618016"
                           y3="0.59934"
                           yFract="0.13362853"
                           z3="5.40741"
                           zFract="0.25093017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35771"
                           xFract="0.13920323"
                           y3="2.85075"
                           yFract="0.63560172"
                           z3="5.49578"
                           zFract="0.24755951"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63666"
                           xFract="0.63499648"
                           y3="0.61295"
                           yFract="0.13666301"
                           z3="5.54272"
                           zFract="0.24981966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9146"
                           xFract="0.63330559"
                           y3="2.85272"
                           yFract="0.63604095"
                           z3="5.6512"
                           zFract="0.24750627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23411"
                           xFract="0.29286294"
                           y3="1.25205"
                           yFract="0.27915641"
                           z3="7.61386"
                           zFract="0.35045277"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5008"
                           xFract="0.28613612"
                           y3="3.51758"
                           yFract="0.78427779"
                           z3="7.73186"
                           zFract="0.34857769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77297"
                           xFract="0.78418037"
                           y3="1.24771"
                           yFract="0.27818877"
                           z3="7.76576"
                           zFract="0.35029613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08987"
                           xFract="0.78621436"
                           y3="3.52176"
                           yFract="0.78520976"
                           z3="7.80364"
                           zFract="0.34448431"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35969"
                           xFract="0.41822309"
                           y3="2.08264"
                           yFract="0.46434432"
                           z3="10.03704"
                           zFract="0.46006966"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.86995"
                           xFract="-0.05246959"
                           y3="1.98678"
                           yFract="0.44297143"
                           z3="8.26155"
                           zFract="0.38370031"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02868"
                           xFract="0.78778533"
                           y3="3.4011"
                           yFract="0.75830747"
                           z3="12.68024"
                           zFract="0.57479208"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42455"
                           xFract="0.6360537"
                           y3="3.71566"
                           yFract="0.8284416"
                           z3="12.95742"
                           zFract="0.58907888"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04907"
                           xFract="0.13627168"
                           y3="0.59916"
                           yFract="0.1335884"
                           z3="5.40733"
                           zFract="0.25092563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35752"
                           xFract="0.13913206"
                           y3="2.85106"
                           yFract="0.63567084"
                           z3="5.49598"
                           zFract="0.24756897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63715"
                           xFract="0.63509455"
                           y3="0.61292"
                           yFract="0.13665632"
                           z3="5.54246"
                           zFract="0.24980603"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91459"
                           xFract="0.6333192"
                           y3="2.85258"
                           yFract="0.63600974"
                           z3="5.65128"
                           zFract="0.24751031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23411"
                           xFract="0.29289736"
                           y3="1.25174"
                           yFract="0.27908729"
                           z3="7.61385"
                           zFract="0.35045281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50048"
                           xFract="0.28608869"
                           y3="3.51745"
                           yFract="0.7842488"
                           z3="7.73187"
                           zFract="0.3485793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77312"
                           xFract="0.78423492"
                           y3="1.24748"
                           yFract="0.27813749"
                           z3="7.76583"
                           zFract="0.35029938"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08994"
                           xFract="0.78628343"
                           y3="3.52126"
                           yFract="0.78509828"
                           z3="7.80352"
                           zFract="0.34447928"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35905"
                           xFract="0.41812046"
                           y3="2.08245"
                           yFract="0.46430196"
                           z3="10.03744"
                           zFract="0.46009068"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87005"
                           xFract="-0.05248913"
                           y3="1.98713"
                           yFract="0.44304946"
                           z3="8.2618"
                           zFract="0.38371122"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0286"
                           xFract="0.78787426"
                           y3="3.40016"
                           yFract="0.75809789"
                           z3="12.6830"
                           zFract="0.57492402"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42518"
                           xFract="0.63621548"
                           y3="3.7153"
                           yFract="0.82836134"
                           z3="12.96172"
                           zFract="0.58928041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05019"
                           xFract="0.13654485"
                           y3="0.59865"
                           yFract="0.13347469"
                           z3="5.40709"
                           zFract="0.25091193"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35695"
                           xFract="0.1389208"
                           y3="2.85197"
                           yFract="0.63587373"
                           z3="5.49659"
                           zFract="0.24759786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6386"
                           xFract="0.63538709"
                           y3="0.61281"
                           yFract="0.1366318"
                           z3="5.54169"
                           zFract="0.24976573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91454"
                           xFract="0.63335618"
                           y3="2.85216"
                           yFract="0.6359161"
                           z3="5.65154"
                           zFract="0.24752341"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23408"
                           xFract="0.29299263"
                           y3="1.25083"
                           yFract="0.2788844"
                           z3="7.61382"
                           zFract="0.35045301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49951"
                           xFract="0.28594337"
                           y3="3.51707"
                           yFract="0.78416408"
                           z3="7.7319"
                           zFract="0.34858415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77359"
                           xFract="0.78440019"
                           y3="1.24681"
                           yFract="0.2779881"
                           z3="7.76604"
                           zFract="0.35030904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09015"
                           xFract="0.78649173"
                           y3="3.51975"
                           yFract="0.78476161"
                           z3="7.80316"
                           zFract="0.34446423"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35712"
                           xFract="0.41780953"
                           y3="2.08189"
                           yFract="0.4641771"
                           z3="10.03865"
                           zFract="0.46015424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87034"
                           xFract="-0.05254968"
                           y3="1.98818"
                           yFract="0.44328357"
                           z3="8.26254"
                           zFract="0.38374352"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02836"
                           xFract="0.78813994"
                           y3="3.39735"
                           yFract="0.75747137"
                           z3="12.69128"
                           zFract="0.5753198"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42705"
                           xFract="0.63669807"
                           y3="3.71421"
                           yFract="0.82811831"
                           z3="12.9746"
                           zFract="0.58988412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05043"
                           xFract="0.13660346"
                           y3="0.59854"
                           yFract="0.13345016"
                           z3="5.40704"
                           zFract="0.25090907"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35683"
                           xFract="0.13887539"
                           y3="2.85217"
                           yFract="0.63591833"
                           z3="5.49672"
                           zFract="0.247604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63891"
                           xFract="0.63544924"
                           y3="0.61279"
                           yFract="0.13662734"
                           z3="5.54152"
                           zFract="0.24975685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91453"
                           xFract="0.63336424"
                           y3="2.85207"
                           yFract="0.63589603"
                           z3="5.6516"
                           zFract="0.24752642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23407"
                           xFract="0.29301291"
                           y3="1.25063"
                           yFract="0.27883981"
                           z3="7.61382"
                           zFract="0.35045337"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4993"
                           xFract="0.28591165"
                           y3="3.51699"
                           yFract="0.78414624"
                           z3="7.73191"
                           zFract="0.34858536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77369"
                           xFract="0.78443508"
                           y3="1.24667"
                           yFract="0.27795689"
                           z3="7.76609"
                           zFract="0.35031135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0902"
                           xFract="0.78653805"
                           y3="3.51942"
                           yFract="0.78468804"
                           z3="7.80309"
                           zFract="0.34446133"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3567"
                           xFract="0.41774166"
                           y3="2.08177"
                           yFract="0.46415035"
                           z3="10.03891"
                           zFract="0.46016791"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87041"
                           xFract="-0.05256169"
                           y3="1.98841"
                           yFract="0.44333485"
                           z3="8.2627"
                           zFract="0.38375048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02831"
                           xFract="0.78819803"
                           y3="3.39674"
                           yFract="0.75733537"
                           z3="12.69307"
                           zFract="0.57540536"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42746"
                           xFract="0.63680288"
                           y3="3.71398"
                           yFract="0.82806703"
                           z3="12.97738"
                           zFract="0.59001439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05101"
                           xFract="0.13671004"
                           y3="0.59859"
                           yFract="0.13346131"
                           z3="5.40676"
                           zFract="0.25089411"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3572"
                           xFract="0.13893803"
                           y3="2.85225"
                           yFract="0.63593616"
                           z3="5.49679"
                           zFract="0.2476061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63913"
                           xFract="0.63547845"
                           y3="0.61291"
                           yFract="0.13665409"
                           z3="5.54131"
                           zFract="0.24974612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91436"
                           xFract="0.63336247"
                           y3="2.85179"
                           yFract="0.6358336"
                           z3="5.6518"
                           zFract="0.24753681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23407"
                           xFract="0.29307622"
                           y3="1.25006"
                           yFract="0.27871272"
                           z3="7.61378"
                           zFract="0.35045243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4993"
                           xFract="0.28592387"
                           y3="3.51688"
                           yFract="0.78412172"
                           z3="7.73187"
                           zFract="0.34858365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77366"
                           xFract="0.78443372"
                           y3="1.24663"
                           yFract="0.27794797"
                           z3="7.76635"
                           zFract="0.35032376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09031"
                           xFract="0.78656709"
                           y3="3.51935"
                           yFract="0.78467243"
                           z3="7.80322"
                           zFract="0.34446726"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35596"
                           xFract="0.41762081"
                           y3="2.08157"
                           yFract="0.46410575"
                           z3="10.03934"
                           zFract="0.46019065"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87046"
                           xFract="-0.05257979"
                           y3="1.98866"
                           yFract="0.44339059"
                           z3="8.26282"
                           zFract="0.38375557"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02794"
                           xFract="0.78820757"
                           y3="3.39601"
                           yFract="0.75717261"
                           z3="12.69563"
                           zFract="0.57552835"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42831"
                           xFract="0.63702052"
                           y3="3.7135"
                           yFract="0.82796001"
                           z3="12.98116"
                           zFract="0.59019097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0521"
                           xFract="0.13690966"
                           y3="0.59869"
                           yFract="0.13348361"
                           z3="5.40623"
                           zFract="0.2508658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35788"
                           xFract="0.13905395"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.49691"
                           zFract="0.24760956"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63955"
                           xFract="0.63553299"
                           y3="0.61315"
                           yFract="0.1367076"
                           z3="5.54092"
                           zFract="0.24972612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91403"
                           xFract="0.63335643"
                           y3="2.85127"
                           yFract="0.63571766"
                           z3="5.65216"
                           zFract="0.2475556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23407"
                           xFract="0.29319394"
                           y3="1.2490"
                           yFract="0.27847638"
                           z3="7.61372"
                           zFract="0.35045138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49931"
                           xFract="0.28594802"
                           y3="3.51668"
                           yFract="0.78407713"
                           z3="7.7318"
                           zFract="0.34858066"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77359"
                           xFract="0.78442796"
                           y3="1.24656"
                           yFract="0.27793236"
                           z3="7.76684"
                           zFract="0.35034718"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09051"
                           xFract="0.7866213"
                           y3="3.51921"
                           yFract="0.78464121"
                           z3="7.80348"
                           zFract="0.34447918"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35457"
                           xFract="0.41739206"
                           y3="2.08121"
                           yFract="0.46402549"
                           z3="10.04015"
                           zFract="0.46023346"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87056"
                           xFract="-0.05261377"
                           y3="1.98914"
                           yFract="0.44349761"
                           z3="8.26306"
                           zFract="0.3837658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02726"
                           xFract="0.78822715"
                           y3="3.39465"
                           yFract="0.75686938"
                           z3="12.70041"
                           zFract="0.57575796"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.42991"
                           xFract="0.63742869"
                           y3="3.71261"
                           yFract="0.82776158"
                           z3="12.98821"
                           zFract="0.59052024"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05254"
                           xFract="0.13698251"
                           y3="0.5988"
                           yFract="0.13350813"
                           z3="5.40601"
                           zFract="0.25085398"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35826"
                           xFract="0.13912741"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.49691"
                           zFract="0.24760846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63964"
                           xFract="0.63554262"
                           y3="0.61322"
                           yFract="0.13672321"
                           z3="5.54083"
                           zFract="0.2497215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91395"
                           xFract="0.63336428"
                           y3="2.85106"
                           yFract="0.63567084"
                           z3="5.65234"
                           zFract="0.24756467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23406"
                           xFract="0.29324199"
                           y3="1.24855"
                           yFract="0.27837605"
                           z3="7.61371"
                           zFract="0.35045168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49941"
                           xFract="0.28597957"
                           y3="3.51657"
                           yFract="0.7840526"
                           z3="7.73179"
                           zFract="0.34858008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77352"
                           xFract="0.78440998"
                           y3="1.2466"
                           yFract="0.27794128"
                           z3="7.76709"
                           zFract="0.3503591"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09061"
                           xFract="0.78663064"
                           y3="3.5193"
                           yFract="0.78466128"
                           z3="7.80363"
                           zFract="0.34448581"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35402"
                           xFract="0.41730239"
                           y3="2.08106"
                           yFract="0.46399204"
                           z3="10.04045"
                           zFract="0.46024944"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87059"
                           xFract="-0.05262018"
                           y3="1.98925"
                           yFract="0.44352214"
                           z3="8.26309"
                           zFract="0.38376694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.0273"
                           xFract="0.78831374"
                           y3="3.39394"
                           yFract="0.75671108"
                           z3="12.7021"
                           zFract="0.57583871"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43023"
                           xFract="0.63751054"
                           y3="3.71243"
                           yFract="0.82772144"
                           z3="12.99112"
                           zFract="0.59065683"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05266"
                           xFract="0.13700238"
                           y3="0.59883"
                           yFract="0.13351482"
                           z3="5.40595"
                           zFract="0.25085075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35837"
                           xFract="0.13914868"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.49691"
                           zFract="0.24760814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63967"
                           xFract="0.6355462"
                           y3="0.61324"
                           yFract="0.13672767"
                           z3="5.5408"
                           zFract="0.24971996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91392"
                           xFract="0.63336515"
                           y3="2.8510"
                           yFract="0.63565746"
                           z3="5.65239"
                           zFract="0.24756721"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23406"
                           xFract="0.29325531"
                           y3="1.24843"
                           yFract="0.2783493"
                           z3="7.61371"
                           zFract="0.35045189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49944"
                           xFract="0.2859887"
                           y3="3.51654"
                           yFract="0.78404591"
                           z3="7.73178"
                           zFract="0.34857957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7735"
                           xFract="0.7844039"
                           y3="1.24662"
                           yFract="0.27794574"
                           z3="7.76716"
                           zFract="0.35036243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09064"
                           xFract="0.78663311"
                           y3="3.51933"
                           yFract="0.78466797"
                           z3="7.80368"
                           zFract="0.34448803"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35387"
                           xFract="0.41727895"
                           y3="2.08101"
                           yFract="0.4639809"
                           z3="10.04053"
                           zFract="0.46025373"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.8706"
                           xFract="-0.05262269"
                           y3="1.98929"
                           yFract="0.44353105"
                           z3="8.2631"
                           zFract="0.38376732"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02732"
                           xFract="0.78833982"
                           y3="3.39374"
                           yFract="0.75666649"
                           z3="12.70258"
                           zFract="0.57586162"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43032"
                           xFract="0.6375335"
                           y3="3.71238"
                           yFract="0.8277103"
                           z3="12.99196"
                           zFract="0.59069626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05292"
                           xFract="0.13704487"
                           y3="0.5989"
                           yFract="0.13353043"
                           z3="5.40582"
                           zFract="0.25084376"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35858"
                           xFract="0.13918928"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.49691"
                           zFract="0.24760754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63972"
                           xFract="0.63555142"
                           y3="0.61328"
                           yFract="0.13673659"
                           z3="5.54075"
                           zFract="0.24971739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91387"
                           xFract="0.63336881"
                           y3="2.85088"
                           yFract="0.63563071"
                           z3="5.6525"
                           zFract="0.24757275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23405"
                           xFract="0.29328226"
                           y3="1.24817"
                           yFract="0.27829133"
                           z3="7.61371"
                           zFract="0.35045235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4995"
                           xFract="0.28600696"
                           y3="3.51648"
                           yFract="0.78403253"
                           z3="7.73178"
                           zFract="0.3485795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77346"
                           xFract="0.78439394"
                           y3="1.24664"
                           yFract="0.2779502"
                           z3="7.76731"
                           zFract="0.35036958"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0907"
                           xFract="0.78663915"
                           y3="3.51938"
                           yFract="0.78467912"
                           z3="7.80376"
                           zFract="0.34449155"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35355"
                           xFract="0.41722597"
                           y3="2.08093"
                           yFract="0.46396306"
                           z3="10.0407"
                           zFract="0.4602628"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87061"
                           xFract="-0.05262742"
                           y3="1.98935"
                           yFract="0.44354443"
                           z3="8.26312"
                           zFract="0.38376813"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02734"
                           xFract="0.78838811"
                           y3="3.39334"
                           yFract="0.7565773"
                           z3="12.70355"
                           zFract="0.57590797"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43051"
                           xFract="0.63758245"
                           y3="3.71227"
                           yFract="0.82768577"
                           z3="12.99363"
                           zFract="0.59077463"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05343"
                           xFract="0.13712903"
                           y3="0.59903"
                           yFract="0.13355941"
                           z3="5.40557"
                           zFract="0.25083028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35901"
                           xFract="0.13927241"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.4969"
                           zFract="0.24760583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63982"
                           xFract="0.63556187"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.54065"
                           zFract="0.24971225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91377"
                           xFract="0.63337613"
                           y3="2.85064"
                           yFract="0.6355772"
                           z3="5.65271"
                           zFract="0.24758334"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23404"
                           xFract="0.29333697"
                           y3="1.24766"
                           yFract="0.27817762"
                           z3="7.6137"
                           zFract="0.35045276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49962"
                           xFract="0.2860446"
                           y3="3.51635"
                           yFract="0.78400355"
                           z3="7.73176"
                           zFract="0.34857843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77338"
                           xFract="0.78437181"
                           y3="1.2467"
                           yFract="0.27796358"
                           z3="7.76759"
                           zFract="0.35038292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09081"
                           xFract="0.7866482"
                           y3="3.51949"
                           yFract="0.78470364"
                           z3="7.80394"
                           zFract="0.34449953"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35292"
                           xFract="0.41712305"
                           y3="2.08076"
                           yFract="0.46392516"
                           z3="10.04104"
                           zFract="0.46028093"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87064"
                           xFract="-0.05263606"
                           y3="1.98948"
                           yFract="0.44357342"
                           z3="8.26315"
                           zFract="0.38376924"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02738"
                           xFract="0.7884858"
                           y3="3.39253"
                           yFract="0.75639671"
                           z3="12.70549"
                           zFract="0.57600067"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43088"
                           xFract="0.6376773"
                           y3="3.71206"
                           yFract="0.82763895"
                           z3="12.99697"
                           zFract="0.59093139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05304"
                           xFract="0.13706474"
                           y3="0.59893"
                           yFract="0.13353712"
                           z3="5.40576"
                           zFract="0.25084053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35868"
                           xFract="0.13920861"
                           y3="2.85239"
                           yFract="0.63596738"
                           z3="5.4969"
                           zFract="0.24760678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63974"
                           xFract="0.63555307"
                           y3="0.6133"
                           yFract="0.13674105"
                           z3="5.54073"
                           zFract="0.24971636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91385"
                           xFract="0.63337161"
                           y3="2.85082"
                           yFract="0.63561733"
                           z3="5.65255"
                           zFract="0.24757526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23405"
                           xFract="0.29329558"
                           y3="1.24805"
                           yFract="0.27826457"
                           z3="7.6137"
                           zFract="0.35045208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49953"
                           xFract="0.28601609"
                           y3="3.51645"
                           yFract="0.78402585"
                           z3="7.73177"
                           zFract="0.34857899"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77344"
                           xFract="0.78438785"
                           y3="1.24666"
                           yFract="0.27795466"
                           z3="7.76737"
                           zFract="0.35037244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09073"
                           xFract="0.78664162"
                           y3="3.51941"
                           yFract="0.78468581"
                           z3="7.8038"
                           zFract="0.3444933"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.3534"
                           xFract="0.41720141"
                           y3="2.08089"
                           yFract="0.46395414"
                           z3="10.04078"
                           zFract="0.46026707"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87062"
                           xFract="-0.05262882"
                           y3="1.98938"
                           yFract="0.44355112"
                           z3="8.26313"
                           zFract="0.38376853"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02735"
                           xFract="0.78841114"
                           y3="3.39315"
                           yFract="0.75653494"
                           z3="12.7040"
                           zFract="0.57592947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43059"
                           xFract="0.63760347"
                           y3="3.71222"
                           yFract="0.82767462"
                           z3="12.9944"
                           zFract="0.59081079"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05306"
                           xFract="0.13705861"
                           y3="0.59902"
                           yFract="0.13355718"
                           z3="5.40576"
                           zFract="0.25084032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3588"
                           xFract="0.13923737"
                           y3="2.85234"
                           yFract="0.63595623"
                           z3="5.49687"
                           zFract="0.2476051"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63969"
                           xFract="0.63555117"
                           y3="0.61323"
                           yFract="0.13672544"
                           z3="5.54082"
                           zFract="0.24972086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91395"
                           xFract="0.63339205"
                           y3="2.85081"
                           yFract="0.6356151"
                           z3="5.65261"
                           zFract="0.24757782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23401"
                           xFract="0.29329007"
                           y3="1.24803"
                           yFract="0.27826011"
                           z3="7.61374"
                           zFract="0.35045411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49964"
                           xFract="0.28604402"
                           y3="3.51639"
                           yFract="0.78401247"
                           z3="7.7318"
                           zFract="0.34858019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77341"
                           xFract="0.78437317"
                           y3="1.24674"
                           yFract="0.2779725"
                           z3="7.76747"
                           zFract="0.3503771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09079"
                           xFract="0.78663656"
                           y3="3.51956"
                           yFract="0.78471925"
                           z3="7.80387"
                           zFract="0.34449617"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.35334"
                           xFract="0.41719203"
                           y3="2.08087"
                           yFract="0.46394968"
                           z3="10.04077"
                           zFract="0.46026681"/>
                     <atom elementType="H"
                           id="a18"
                           x3="0.87061"
                           xFract="-0.05262187"
                           y3="1.9893"
                           yFract="0.44353328"
                           z3="8.26304"
                           zFract="0.38376445"/>
                     <atom elementType="H"
                           id="a19"
                           x3="6.02729"
                           xFract="0.78841065"
                           y3="3.39305"
                           yFract="0.75651265"
                           z3="12.70428"
                           zFract="0.57594301"/>
                     <atom elementType="H"
                           id="a20"
                           x3="5.43071"
                           xFract="0.63763333"
                           y3="3.71216"
                           yFract="0.82766124"
                           z3="12.99489"
                           zFract="0.59083365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a17" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.33639288</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-33.34658417</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-33.33978998</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.9390</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1015466E-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="1.05306"
                        xFract="0.13705861"
                        y3="0.59902"
                        yFract="0.13355718"
                        z3="5.40576"
                        zFract="0.25084032"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3588"
                        xFract="0.13923737"
                        y3="2.85234"
                        yFract="0.63595623"
                        z3="5.49687"
                        zFract="0.2476051"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63969"
                        xFract="0.63555117"
                        y3="0.61323"
                        yFract="0.13672544"
                        z3="5.54082"
                        zFract="0.24972086"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91395"
                        xFract="0.63339205"
                        y3="2.85081"
                        yFract="0.6356151"
                        z3="5.65261"
                        zFract="0.24757782"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23401"
                        xFract="0.29329007"
                        y3="1.24803"
                        yFract="0.27826011"
                        z3="7.61374"
                        zFract="0.35045411"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49964"
                        xFract="0.28604402"
                        y3="3.51639"
                        yFract="0.78401247"
                        z3="7.7318"
                        zFract="0.34858019"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.77341"
                        xFract="0.78437317"
                        y3="1.24674"
                        yFract="0.2779725"
                        z3="7.76747"
                        zFract="0.3503771"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09079"
                        xFract="0.78663656"
                        y3="3.51956"
                        yFract="0.78471925"
                        z3="7.80387"
                        zFract="0.34449617"/>
                  <atom elementType="I"
                        id="a17"
                        x3="3.35334"
                        xFract="0.41719203"
                        y3="2.08087"
                        yFract="0.46394968"
                        z3="10.04077"
                        zFract="0.46026681"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.87061"
                        xFract="-0.05262187"
                        y3="1.9893"
                        yFract="0.44353328"
                        z3="8.26304"
                        zFract="0.38376445"/>
                  <atom elementType="H"
                        id="a19"
                        x3="6.02729"
                        xFract="0.78841065"
                        y3="3.39305"
                        yFract="0.75651265"
                        z3="12.70428"
                        zFract="0.57594301"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.43071"
                        xFract="0.63763333"
                        y3="3.71216"
                        yFract="0.82766124"
                        z3="12.99489"
                        zFract="0.59083365"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
