<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-29T13:52:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05788091"
                        xFract="0.13636116"
                        y3="0.6136917"
                        yFract="0.13682838"
                        z3="5.3688789"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374728"
                        xFract="0.13628492"
                        y3="2.87012831"
                        yFract="0.6399223"
                        z3="5.52758369"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950603"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774365"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192395"
                        xFract="0.63759068"
                        y3="2.86170072"
                        yFract="0.63804329"
                        z3="5.66159078"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716017"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396366"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810975"
                        xFract="0.28463617"
                        y3="3.54380979"
                        yFract="0.79012597"
                        z3="7.71520437"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875534"
                        xFract="0.7894486"
                        y3="1.27997489"
                        yFract="0.28538253"
                        z3="7.71534477"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840227"
                        xFract="0.78928167"
                        y3="3.54380898"
                        yFract="0.79012579"
                        z3="7.87568061"
                        zFract="0.34776184"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.69095665"
                        xFract="0.6053798"
                        y3="2.71486058"
                        yFract="0.60530389"
                        z3="10.24241132"
                        zFract="0.46485557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840227"
                        xFract="0.97109258"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568073"
                        zFract="0.39425059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81840224"
                        xFract="0.4491041"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568067"
                        zFract="0.40204147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31840228"
                        xFract="0.41455363"
                        y3="2.04380899"
                        yFract="0.45568658"
                        z3="8.97568065"
                        zFract="0.41021099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0578809"
                        xFract="0.13636116"
                        y3="0.61369169"
                        yFract="0.13682838"
                        z3="5.36887896"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374731"
                        xFract="0.13628493"
                        y3="2.8701283"
                        yFract="0.6399223"
                        z3="5.52758365"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950605"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774361"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192396"
                        xFract="0.63759068"
                        y3="2.86170074"
                        yFract="0.63804329"
                        z3="5.66159072"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716014"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396359"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810976"
                        xFract="0.28463617"
                        y3="3.5438098"
                        yFract="0.79012597"
                        z3="7.71520443"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875531"
                        xFract="0.7894486"
                        y3="1.27997488"
                        yFract="0.28538253"
                        z3="7.71534479"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840226"
                        xFract="0.78928167"
                        y3="3.54380901"
                        yFract="0.7901258"
                        z3="7.87568071"
                        zFract="0.34776185"/>
                  <atom elementType="I"
                        id="a17"
                        x3="4.69095669"
                        xFract="0.6053798"
                        y3="2.7148606"
                        yFract="0.60530389"
                        z3="10.24241123"
                        zFract="0.46485557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840226"
                        xFract="0.97109258"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.9756807"
                        zFract="0.39425059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81840226"
                        xFract="0.4491041"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.97568072"
                        zFract="0.40204147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31840226"
                        xFract="0.41455363"
                        y3="2.043809"
                        yFract="0.45568658"
                        z3="8.97568071"
                        zFract="0.41021099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">186.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">7 7 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.13636117"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.36888"
                           zFract="0.24906304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35375"
                           xFract="0.13628526"
                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.52758"
                           zFract="0.24903793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65951"
                           xFract="0.63933298"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.52774"
                           zFract="0.2490462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94192"
                           xFract="0.63759"
                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.66159"
                           zFract="0.24790233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23716"
                           xFract="0.28846923"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.48396"
                           zFract="0.3442443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50811"
                           xFract="0.28463619"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.7152"
                           zFract="0.34772727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81876"
                           xFract="0.78945005"
                           y3="1.27997"
                           yFract="0.28538144"
                           z3="7.71534"
                           zFract="0.34773284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.78928112"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.87568"
                           zFract="0.34776182"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.69096"
                           xFract="0.60538051"
                           y3="2.71486"
                           yFract="0.60530376"
                           z3="10.24241"
                           zFract="0.4648555"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5184"
                           xFract="0.97109203"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.39425056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.8184"
                           xFract="0.44910355"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.40204144"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3184"
                           xFract="0.41455308"
                           y3="2.04381"
                           yFract="0.4556868"
                           z3="8.97568"
                           zFract="0.41021096"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05852"
                           xFract="0.13637273"
                           y3="0.6147"
                           yFract="0.13705319"
                           z3="5.36628"
                           zFract="0.24893691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35348"
                           xFract="0.13635078"
                           y3="2.86907"
                           yFract="0.63968634"
                           z3="5.52557"
                           zFract="0.2489457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65908"
                           xFract="0.63918987"
                           y3="0.61422"
                           yFract="0.13694617"
                           z3="5.52392"
                           zFract="0.24886643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94214"
                           xFract="0.6376814"
                           y3="2.86126"
                           yFract="0.63794503"
                           z3="5.66406"
                           zFract="0.24801889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23946"
                           xFract="0.28903272"
                           y3="1.29585"
                           yFract="0.28892204"
                           z3="7.49087"
                           zFract="0.34456525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50744"
                           xFract="0.2845522"
                           y3="3.5434"
                           yFract="0.7900346"
                           z3="7.71701"
                           zFract="0.34781523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81795"
                           xFract="0.7891524"
                           y3="1.28124"
                           yFract="0.2856646"
                           z3="7.71689"
                           zFract="0.34780614"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1180"
                           xFract="0.78905274"
                           y3="3.54517"
                           yFract="0.79042924"
                           z3="7.87879"
                           zFract="0.34790733"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.6966"
                           xFract="0.60724943"
                           y3="2.70785"
                           yFract="0.60374081"
                           z3="10.26267"
                           zFract="0.46580618"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51526"
                           xFract="0.97058493"
                           y3="4.34291"
                           yFract="0.96829293"
                           z3="8.97307"
                           zFract="0.39413806"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81948"
                           xFract="0.448335"
                           y3="4.35261"
                           yFract="0.97045564"
                           z3="8.96336"
                           zFract="0.40144275"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3140"
                           xFract="0.41394455"
                           y3="2.04163"
                           yFract="0.45520075"
                           z3="8.96383"
                           zFract="0.40966858"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.06043"
                           xFract="0.13640658"
                           y3="0.61772"
                           yFract="0.13772653"
                           z3="5.35849"
                           zFract="0.24855906"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35268"
                           xFract="0.13654708"
                           y3="2.86591"
                           yFract="0.63898179"
                           z3="5.51954"
                           zFract="0.24866898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65781"
                           xFract="0.63876442"
                           y3="0.61584"
                           yFract="0.13730736"
                           z3="5.51244"
                           zFract="0.24832611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9428"
                           xFract="0.63795782"
                           y3="2.85992"
                           yFract="0.63764626"
                           z3="5.67145"
                           zFract="0.24836765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24638"
                           xFract="0.29072818"
                           y3="1.29263"
                           yFract="0.28820411"
                           z3="7.51158"
                           zFract="0.34552713"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50542"
                           xFract="0.28429939"
                           y3="3.54216"
                           yFract="0.78975813"
                           z3="7.72241"
                           zFract="0.34807774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81555"
                           xFract="0.78826637"
                           y3="1.28504"
                           yFract="0.28651184"
                           z3="7.72151"
                           zFract="0.34802455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1168"
                           xFract="0.7883665"
                           y3="3.54926"
                           yFract="0.79134115"
                           z3="7.88811"
                           zFract="0.3483434"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.71351"
                           xFract="0.61285205"
                           y3="2.68684"
                           yFract="0.59905644"
                           z3="10.32346"
                           zFract="0.4686587"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50585"
                           xFract="0.96906446"
                           y3="4.34022"
                           yFract="0.96769317"
                           z3="8.96524"
                           zFract="0.39380053"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82273"
                           xFract="0.44603239"
                           y3="4.3790"
                           yFract="0.97633954"
                           z3="8.92638"
                           zFract="0.3996457"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30079"
                           xFract="0.41211702"
                           y3="2.03509"
                           yFract="0.4537426"
                           z3="8.92829"
                           zFract="0.40804192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.06427"
                           xFract="0.13647926"
                           y3="0.62375"
                           yFract="0.13907097"
                           z3="5.34292"
                           zFract="0.24780379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35109"
                           xFract="0.13694271"
                           y3="2.85958"
                           yFract="0.63757046"
                           z3="5.50747"
                           zFract="0.24811504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65526"
                           xFract="0.63791159"
                           y3="0.61908"
                           yFract="0.13802975"
                           z3="5.48949"
                           zFract="0.24724598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94411"
                           xFract="0.6385065"
                           y3="2.85726"
                           yFract="0.63705319"
                           z3="5.68625"
                           zFract="0.24906613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2602"
                           xFract="0.29411523"
                           y3="1.28619"
                           yFract="0.28676825"
                           z3="7.5530"
                           zFract="0.34745094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50138"
                           xFract="0.28379267"
                           y3="3.53969"
                           yFract="0.78920742"
                           z3="7.73323"
                           zFract="0.34860368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81074"
                           xFract="0.78649239"
                           y3="1.29264"
                           yFract="0.28820634"
                           z3="7.73077"
                           zFract="0.34846234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11439"
                           xFract="0.78699209"
                           y3="3.55744"
                           yFract="0.79316495"
                           z3="7.90674"
                           zFract="0.34921509"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.74734"
                           xFract="0.62406142"
                           y3="2.6448"
                           yFract="0.58968322"
                           z3="10.44505"
                           zFract="0.47436422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48701"
                           xFract="0.96601855"
                           y3="4.33485"
                           yFract="0.96649588"
                           z3="8.94959"
                           zFract="0.39312597"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82923"
                           xFract="0.44142605"
                           y3="4.43179"
                           yFract="0.98810957"
                           z3="8.85243"
                           zFract="0.39605207"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27437"
                           xFract="0.40846196"
                           y3="2.02201"
                           yFract="0.45082629"
                           z3="8.8572"
                           zFract="0.40478814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a20" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 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="1.07193"
                           xFract="0.13661853"
                           y3="0.63583"
                           yFract="0.14176432"
                           z3="5.31176"
                           zFract="0.24629234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3479"
                           xFract="0.13773204"
                           y3="2.84692"
                           yFract="0.63474779"
                           z3="5.48333"
                           zFract="0.2470072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65017"
                           xFract="0.63620787"
                           y3="0.62556"
                           yFract="0.13947453"
                           z3="5.44358"
                           zFract="0.2450852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94673"
                           xFract="0.6396061"
                           y3="2.85192"
                           yFract="0.63586259"
                           z3="5.71584"
                           zFract="0.25046265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28784"
                           xFract="0.30088932"
                           y3="1.27331"
                           yFract="0.28389653"
                           z3="7.63585"
                           zFract="0.35129904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49331"
                           xFract="0.28278226"
                           y3="3.53474"
                           yFract="0.78810377"
                           z3="7.75486"
                           zFract="0.34965508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80112"
                           xFract="0.78294442"
                           y3="1.30784"
                           yFract="0.29159532"
                           z3="7.74928"
                           zFract="0.34933745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10958"
                           xFract="0.78424631"
                           y3="3.57379"
                           yFract="0.79681034"
                           z3="7.94402"
                           zFract="0.3509594"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.8150"
                           xFract="0.64647907"
                           y3="2.56073"
                           yFract="0.57093902"
                           z3="10.68821"
                           zFract="0.48577428"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44934"
                           xFract="0.95993087"
                           y3="4.32409"
                           yFract="0.96409684"
                           z3="8.91828"
                           zFract="0.39177638"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26564"
                           xFract="0.43221217"
                           y3="0.05224"
                           yFract="0.0116474"
                           z3="8.38798"
                           zFract="0.38886504"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22153"
                           xFract="0.40115295"
                           y3="1.99584"
                           yFract="0.44499144"
                           z3="8.71502"
                           zFract="0.39828059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 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="1.06782"
                           xFract="0.13654363"
                           y3="0.62935"
                           yFract="0.14031955"
                           z3="5.32846"
                           zFract="0.24710242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34961"
                           xFract="0.13730852"
                           y3="2.85371"
                           yFract="0.63626168"
                           z3="5.49627"
                           zFract="0.24760104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6529"
                           xFract="0.63712104"
                           y3="0.62209"
                           yFract="0.13870086"
                           z3="5.46819"
                           zFract="0.24624347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94533"
                           xFract="0.6390178"
                           y3="2.85478"
                           yFract="0.63650025"
                           z3="5.69998"
                           zFract="0.24971412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27302"
                           xFract="0.29725675"
                           y3="1.28022"
                           yFract="0.28543718"
                           z3="7.59144"
                           zFract="0.34923635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49764"
                           xFract="0.28332506"
                           y3="3.53739"
                           yFract="0.78869462"
                           z3="7.74327"
                           zFract="0.3490917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80627"
                           xFract="0.78484522"
                           y3="1.29969"
                           yFract="0.2897782"
                           z3="7.73936"
                           zFract="0.34886848"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11216"
                           xFract="0.78571912"
                           y3="3.56502"
                           yFract="0.79485499"
                           z3="7.92404"
                           zFract="0.35002455"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.77873"
                           xFract="0.63446145"
                           y3="2.6058"
                           yFract="0.5809878"
                           z3="10.55786"
                           zFract="0.47965772"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.46953"
                           xFract="0.96319335"
                           y3="4.32986"
                           yFract="0.96538331"
                           z3="8.93506"
                           zFract="0.39249966"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25867"
                           xFract="0.43714968"
                           y3="-0.00435"
                           yFract="-0.00096987"
                           z3="8.46726"
                           zFract="0.39271769"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24985"
                           xFract="0.40506982"
                           y3="2.00987"
                           yFract="0.44811956"
                           z3="8.79123"
                           zFract="0.40176871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 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.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="1.06755"
                           xFract="0.13649476"
                           y3="0.62932"
                           yFract="0.14031286"
                           z3="5.33555"
                           zFract="0.24743753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34849"
                           xFract="0.13715307"
                           y3="2.85316"
                           yFract="0.63613906"
                           z3="5.50264"
                           zFract="0.24790553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65294"
                           xFract="0.63722206"
                           y3="0.62125"
                           yFract="0.13851357"
                           z3="5.46962"
                           zFract="0.24631218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94577"
                           xFract="0.63901957"
                           y3="2.85553"
                           yFract="0.63666747"
                           z3="5.70444"
                           zFract="0.24992188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26584"
                           xFract="0.29263895"
                           y3="1.3093"
                           yFract="0.29192084"
                           z3="7.57861"
                           zFract="0.34860357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50147"
                           xFract="0.28425098"
                           y3="3.53572"
                           yFract="0.78832227"
                           z3="7.75995"
                           zFract="0.34986989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80929"
                           xFract="0.78421294"
                           y3="1.31064"
                           yFract="0.29221961"
                           z3="7.75496"
                           zFract="0.34957701"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11056"
                           xFract="0.7860906"
                           y3="3.55889"
                           yFract="0.79348825"
                           z3="7.93961"
                           zFract="0.35077353"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.79328"
                           xFract="0.63875485"
                           y3="2.59247"
                           yFract="0.57801575"
                           z3="10.57385"
                           zFract="0.48039192"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.45805"
                           xFract="0.96149038"
                           y3="4.32521"
                           yFract="0.96434655"
                           z3="8.92476"
                           zFract="0.39205491"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25831"
                           xFract="0.43850279"
                           y3="-0.01716"
                           yFract="-0.00382598"
                           z3="8.45762"
                           zFract="0.3922856"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24818"
                           xFract="0.4049491"
                           y3="2.00805"
                           yFract="0.44771377"
                           z3="8.75812"
                           zFract="0.40021544"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" 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="1.06672"
                           xFract="0.13634429"
                           y3="0.62923"
                           yFract="0.14029279"
                           z3="5.3568"
                           zFract="0.24844201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34516"
                           xFract="0.13669143"
                           y3="2.85152"
                           yFract="0.6357734"
                           z3="5.52174"
                           zFract="0.24881844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65305"
                           xFract="0.63752099"
                           y3="0.61875"
                           yFract="0.13795618"
                           z3="5.4739"
                           zFract="0.24651784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94709"
                           xFract="0.63902709"
                           y3="2.85776"
                           yFract="0.63716467"
                           z3="5.71784"
                           zFract="0.25054615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24429"
                           xFract="0.27878031"
                           y3="1.39657"
                           yFract="0.31137851"
                           z3="7.54012"
                           zFract="0.34670522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51299"
                           xFract="0.28703678"
                           y3="3.53069"
                           yFract="0.78720079"
                           z3="7.8100"
                           zFract="0.35220488"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81835"
                           xFract="0.782315"
                           y3="1.3435"
                           yFract="0.29954605"
                           z3="7.80177"
                           zFract="0.35170306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10577"
                           xFract="0.78720921"
                           y3="3.54048"
                           yFract="0.78938356"
                           z3="7.98631"
                           zFract="0.35301998"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.83692"
                           xFract="0.65163089"
                           y3="2.5525"
                           yFract="0.56910406"
                           z3="10.6218"
                           zFract="0.48259357"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4236"
                           xFract="0.95637951"
                           y3="4.31126"
                           yFract="0.96123627"
                           z3="8.89384"
                           zFract="0.39071975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25721"
                           xFract="0.44255603"
                           y3="-0.05557"
                           yFract="-0.01238986"
                           z3="8.42869"
                           zFract="0.39098888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24316"
                           xFract="0.40458276"
                           y3="2.00261"
                           yFract="0.44650087"
                           z3="8.6588"
                           zFract="0.39555612"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 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="1.06175"
                           xFract="0.13564111"
                           y3="0.62691"
                           yFract="0.13977552"
                           z3="5.37205"
                           zFract="0.24917926"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34494"
                           xFract="0.13546164"
                           y3="2.86221"
                           yFract="0.63815684"
                           z3="5.52423"
                           zFract="0.24891862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65617"
                           xFract="0.63842182"
                           y3="0.61607"
                           yFract="0.13735864"
                           z3="5.48525"
                           zFract="0.24704846"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94717"
                           xFract="0.63890817"
                           y3="2.85897"
                           yFract="0.63743445"
                           z3="5.72469"
                           zFract="0.25086688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22123"
                           xFract="0.2760425"
                           y3="1.38108"
                           yFract="0.30792487"
                           z3="7.5199"
                           zFract="0.34584426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53033"
                           xFract="0.28797905"
                           y3="3.55239"
                           yFract="0.79203901"
                           z3="7.84044"
                           zFract="0.35355384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81829"
                           xFract="0.781446"
                           y3="1.35122"
                           yFract="0.3012673"
                           z3="7.83458"
                           zFract="0.35323732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09631"
                           xFract="0.78427525"
                           y3="3.55043"
                           yFract="0.79160201"
                           z3="8.01442"
                           zFract="0.35435604"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.87025"
                           xFract="0.66054012"
                           y3="2.5303"
                           yFract="0.56415436"
                           z3="10.62677"
                           zFract="0.48276881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40045"
                           xFract="0.95249368"
                           y3="4.30595"
                           yFract="0.96005235"
                           z3="8.88184"
                           zFract="0.39022962"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.24858"
                           xFract="0.44169058"
                           y3="-0.0628"
                           yFract="-0.01400186"
                           z3="8.3977"
                           zFract="0.38956469"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25583"
                           xFract="0.40681234"
                           y3="2.00459"
                           yFract="0.44694233"
                           z3="8.61521"
                           zFract="0.393461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 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="1.05589"
                           xFract="0.13481252"
                           y3="0.62417"
                           yFract="0.13916462"
                           z3="5.39002"
                           zFract="0.25004802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34469"
                           xFract="0.13401615"
                           y3="2.87479"
                           yFract="0.64096167"
                           z3="5.52715"
                           zFract="0.24903601"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65984"
                           xFract="0.63948229"
                           y3="0.61291"
                           yFract="0.13665409"
                           z3="5.49862"
                           zFract="0.24767354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94727"
                           xFract="0.6387698"
                           y3="2.86039"
                           yFract="0.63775105"
                           z3="5.73277"
                           zFract="0.25124518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19407"
                           xFract="0.27281857"
                           y3="1.36283"
                           yFract="0.30385586"
                           z3="7.49609"
                           zFract="0.34483048"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55077"
                           xFract="0.28909084"
                           y3="3.57796"
                           yFract="0.79774008"
                           z3="7.87631"
                           zFract="0.35514341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81821"
                           xFract="0.78041986"
                           y3="1.36032"
                           yFract="0.30329623"
                           z3="7.87324"
                           zFract="0.35504515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08517"
                           xFract="0.78081991"
                           y3="3.56215"
                           yFract="0.79421509"
                           z3="8.04754"
                           zFract="0.3559302"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.90951"
                           xFract="0.67103339"
                           y3="2.50416"
                           yFract="0.5583262"
                           z3="10.63263"
                           zFract="0.48297548"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37318"
                           xFract="0.94791685"
                           y3="4.29969"
                           yFract="0.95865662"
                           z3="8.8677"
                           zFract="0.38965207"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.23842"
                           xFract="0.4406726"
                           y3="-0.07132"
                           yFract="-0.01590147"
                           z3="8.3612"
                           zFract="0.38788728"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27075"
                           xFract="0.40943803"
                           y3="2.00692"
                           yFract="0.44746183"
                           z3="8.56386"
                           zFract="0.39099293"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" 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="1.04787"
                           xFract="0.13319538"
                           y3="0.62477"
                           yFract="0.13929839"
                           z3="5.38919"
                           zFract="0.25003102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34598"
                           xFract="0.13317935"
                           y3="2.88457"
                           yFract="0.64314221"
                           z3="5.52708"
                           zFract="0.24901265"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66206"
                           xFract="0.63966382"
                           y3="0.61514"
                           yFract="0.13715129"
                           z3="5.5084"
                           zFract="0.24812453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94754"
                           xFract="0.63894306"
                           y3="2.8593"
                           yFract="0.63750803"
                           z3="5.74089"
                           zFract="0.25162908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19148"
                           xFract="0.27326187"
                           y3="1.35433"
                           yFract="0.30196071"
                           z3="7.48841"
                           zFract="0.34449004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53475"
                           xFract="0.28596483"
                           y3="3.57822"
                           yFract="0.79779805"
                           z3="7.88466"
                           zFract="0.3555829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80309"
                           xFract="0.77684146"
                           y3="1.36622"
                           yFract="0.30461169"
                           z3="7.90081"
                           zFract="0.35637884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09774"
                           xFract="0.78395308"
                           y3="3.55582"
                           yFract="0.79280376"
                           z3="8.05524"
                           zFract="0.35626755"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.94941"
                           xFract="0.68104621"
                           y3="2.48346"
                           yFract="0.55371094"
                           z3="10.61798"
                           zFract="0.48220417"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35958"
                           xFract="0.94548637"
                           y3="4.2979"
                           yFract="0.95825753"
                           z3="8.87609"
                           zFract="0.39008988"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21993"
                           xFract="0.43523655"
                           y3="-0.05456"
                           yFract="-0.01216467"
                           z3="8.35116"
                           zFract="0.38743926"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28583"
                           xFract="0.41227236"
                           y3="2.00765"
                           yFract="0.44762459"
                           z3="8.52955"
                           zFract="0.38933049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a20" 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="1.03686"
                           xFract="0.13097576"
                           y3="0.62559"
                           yFract="0.13948122"
                           z3="5.38804"
                           zFract="0.2500072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34775"
                           xFract="0.1320322"
                           y3="2.89798"
                           yFract="0.6461321"
                           z3="5.52698"
                           zFract="0.24898044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6651"
                           xFract="0.63991058"
                           y3="0.61821"
                           yFract="0.13783578"
                           z3="5.5218"
                           zFract="0.24874244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94791"
                           xFract="0.63918118"
                           y3="2.8578"
                           yFract="0.63717359"
                           z3="5.75205"
                           zFract="0.25215671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18793"
                           xFract="0.27386943"
                           y3="1.34268"
                           yFract="0.29936323"
                           z3="7.47786"
                           zFract="0.34402231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51276"
                           xFract="0.28167465"
                           y3="3.57857"
                           yFract="0.79787609"
                           z3="7.89612"
                           zFract="0.35618611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78234"
                           xFract="0.7719325"
                           y3="1.3743"
                           yFract="0.30641321"
                           z3="7.93865"
                           zFract="0.35820936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11499"
                           xFract="0.78825092"
                           y3="3.54715"
                           yFract="0.7908707"
                           z3="8.06581"
                           zFract="0.35673063"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.00413"
                           xFract="0.69477712"
                           y3="2.45508"
                           yFract="0.54738335"
                           z3="10.59788"
                           zFract="0.48114597"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34091"
                           xFract="0.94215013"
                           y3="4.29544"
                           yFract="0.95770905"
                           z3="8.8876"
                           zFract="0.39069056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19458"
                           xFract="0.42778122"
                           y3="-0.03156"
                           yFract="-0.0070366"
                           z3="8.3374"
                           zFract="0.38682522"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30652"
                           xFract="0.41616239"
                           y3="2.00864"
                           yFract="0.44784532"
                           z3="8.48247"
                           zFract="0.38704933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" 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="1.03298"
                           xFract="0.12947375"
                           y3="0.63236"
                           yFract="0.14099065"
                           z3="5.37832"
                           zFract="0.2495488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34702"
                           xFract="0.13205211"
                           y3="2.89653"
                           yFract="0.64580881"
                           z3="5.52643"
                           zFract="0.24895903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66144"
                           xFract="0.6385344"
                           y3="0.62423"
                           yFract="0.13917799"
                           z3="5.5249"
                           zFract="0.24888911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94882"
                           xFract="0.63922495"
                           y3="2.85899"
                           yFract="0.63743891"
                           z3="5.76379"
                           zFract="0.25270563"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18127"
                           xFract="0.27181109"
                           y3="1.34962"
                           yFract="0.30091057"
                           z3="7.46128"
                           zFract="0.3432482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49674"
                           xFract="0.27760906"
                           y3="3.58729"
                           yFract="0.79982029"
                           z3="7.87979"
                           zFract="0.35544782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78606"
                           xFract="0.77266834"
                           y3="1.37415"
                           yFract="0.30637976"
                           z3="7.96193"
                           zFract="0.35929652"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09595"
                           xFract="0.78595932"
                           y3="3.53464"
                           yFract="0.78808148"
                           z3="8.06375"
                           zFract="0.35670933"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.06783"
                           xFract="0.71037518"
                           y3="2.42552"
                           yFract="0.54079267"
                           z3="10.5648"
                           zFract="0.47945182"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33525"
                           xFract="0.94084043"
                           y3="4.29738"
                           yFract="0.95814159"
                           z3="8.92402"
                           zFract="0.39242084"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17683"
                           xFract="0.42328232"
                           y3="-0.02195"
                           yFract="-0.00489396"
                           z3="8.33872"
                           zFract="0.38692262"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30864"
                           xFract="0.41686212"
                           y3="2.00603"
                           yFract="0.4472634"
                           z3="8.46089"
                           zFract="0.38603009"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" 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="1.02657"
                           xFract="0.12699616"
                           y3="0.64351"
                           yFract="0.14347665"
                           z3="5.3623"
                           zFract="0.24879334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34582"
                           xFract="0.13208444"
                           y3="2.89415"
                           yFract="0.64527816"
                           z3="5.52553"
                           zFract="0.24892403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65542"
                           xFract="0.63626771"
                           y3="0.63416"
                           yFract="0.14139198"
                           z3="5.5300"
                           zFract="0.24913036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95033"
                           xFract="0.63929919"
                           y3="2.86095"
                           yFract="0.63787591"
                           z3="5.78314"
                           zFract="0.25361034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17029"
                           xFract="0.26841778"
                           y3="1.36106"
                           yFract="0.30346122"
                           z3="7.43397"
                           zFract="0.34197312"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47033"
                           xFract="0.27090727"
                           y3="3.60166"
                           yFract="0.80302422"
                           z3="7.85288"
                           zFract="0.35423123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7922"
                           xFract="0.77388426"
                           y3="1.37389"
                           yFract="0.30632179"
                           z3="8.00029"
                           zFract="0.3610879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06456"
                           xFract="0.78218083"
                           y3="3.51402"
                           yFract="0.78348405"
                           z3="8.06035"
                           zFract="0.35667404"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.1728"
                           xFract="0.73607988"
                           y3="2.3768"
                           yFract="0.52993008"
                           z3="10.51029"
                           zFract="0.47666017"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32592"
                           xFract="0.93868238"
                           y3="4.30057"
                           yFract="0.95885283"
                           z3="8.98404"
                           zFract="0.39527235"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14759"
                           xFract="0.41587016"
                           y3="-0.00611"
                           yFract="-0.00136228"
                           z3="8.34091"
                           zFract="0.3870838"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31213"
                           xFract="0.4180144"
                           y3="2.00173"
                           yFract="0.44630467"
                           z3="8.42531"
                           zFract="0.38434961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02441"
                           xFract="0.12629648"
                           y3="0.64605"
                           yFract="0.14404297"
                           z3="5.35095"
                           zFract="0.24826018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34325"
                           xFract="0.13117444"
                           y3="2.89787"
                           yFract="0.64610757"
                           z3="5.51782"
                           zFract="0.24856171"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65424"
                           xFract="0.63598516"
                           y3="0.63465"
                           yFract="0.14150123"
                           z3="5.52835"
                           zFract="0.24905515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94858"
                           xFract="0.63854993"
                           y3="2.86465"
                           yFract="0.63870086"
                           z3="5.78694"
                           zFract="0.25378838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16756"
                           xFract="0.26810656"
                           y3="1.35911"
                           yFract="0.30302645"
                           z3="7.43192"
                           zFract="0.3418876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45339"
                           xFract="0.26605631"
                           y3="3.61585"
                           yFract="0.80618802"
                           z3="7.83187"
                           zFract="0.3532658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79472"
                           xFract="0.77662046"
                           y3="1.35364"
                           yFract="0.30180686"
                           z3="8.00916"
                           zFract="0.36153266"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05246"
                           xFract="0.77769249"
                           y3="3.53337"
                           yFract="0.78779832"
                           z3="8.06917"
                           zFract="0.3570925"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.24007"
                           xFract="0.75224374"
                           y3="2.34836"
                           yFract="0.52358911"
                           z3="10.48897"
                           zFract="0.47550833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31891"
                           xFract="0.93816122"
                           y3="4.29306"
                           yFract="0.9571784"
                           z3="9.00635"
                           zFract="0.39635703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13391"
                           xFract="0.41286224"
                           y3="-0.00284"
                           yFract="-0.0006332"
                           z3="8.33767"
                           zFract="0.38696505"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30092"
                           xFract="0.41548623"
                           y3="2.00498"
                           yFract="0.44702929"
                           z3="8.41493"
                           zFract="0.38388712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02173"
                           xFract="0.12542851"
                           y3="0.6492"
                           yFract="0.14474529"
                           z3="5.33685"
                           zFract="0.24759784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34006"
                           xFract="0.13004461"
                           y3="2.90249"
                           yFract="0.64713765"
                           z3="5.50826"
                           zFract="0.24811245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65278"
                           xFract="0.63563626"
                           y3="0.63525"
                           yFract="0.14163501"
                           z3="5.5263"
                           zFract="0.2489617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9464"
                           xFract="0.6376187"
                           y3="2.86924"
                           yFract="0.63972424"
                           z3="5.79165"
                           zFract="0.25400908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16418"
                           xFract="0.26772299"
                           y3="1.35668"
                           yFract="0.30248466"
                           z3="7.42937"
                           zFract="0.34178118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43235"
                           xFract="0.26002952"
                           y3="3.63349"
                           yFract="0.81012102"
                           z3="7.80578"
                           zFract="0.35206691"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79786"
                           xFract="0.78002295"
                           y3="1.32847"
                           yFract="0.29619497"
                           z3="8.02019"
                           zFract="0.3620857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03742"
                           xFract="0.77211489"
                           y3="3.55741"
                           yFract="0.79315827"
                           z3="8.08012"
                           zFract="0.35761203"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.32364"
                           xFract="0.77232408"
                           y3="2.31303"
                           yFract="0.51571195"
                           z3="10.46247"
                           zFract="0.47407673"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31019"
                           xFract="0.93751049"
                           y3="4.28374"
                           yFract="0.95510042"
                           z3="9.03407"
                           zFract="0.39770474"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11691"
                           xFract="0.40912362"
                           y3="0.00123"
                           yFract="0.00027424"
                           z3="8.33365"
                           zFract="0.38681776"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28699"
                           xFract="0.41234558"
                           y3="2.00901"
                           yFract="0.44792781"
                           z3="8.40204"
                           zFract="0.38331283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02424"
                           xFract="0.12597596"
                           y3="0.64864"
                           yFract="0.14462043"
                           z3="5.33524"
                           zFract="0.24751562"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33494"
                           xFract="0.12872269"
                           y3="2.90548"
                           yFract="0.6478043"
                           z3="5.50286"
                           zFract="0.24786763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65434"
                           xFract="0.63625105"
                           y3="0.63243"
                           yFract="0.14100626"
                           z3="5.52426"
                           zFract="0.24886573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94279"
                           xFract="0.63677307"
                           y3="2.87057"
                           yFract="0.64002078"
                           z3="5.7870"
                           zFract="0.25379803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16063"
                           xFract="0.26637252"
                           y3="1.36266"
                           yFract="0.30381796"
                           z3="7.4350"
                           zFract="0.34204689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43037"
                           xFract="0.26106278"
                           y3="3.62074"
                           yFract="0.80727829"
                           z3="7.79038"
                           zFract="0.35136782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78035"
                           xFract="0.77626903"
                           y3="1.33179"
                           yFract="0.2969352"
                           z3="8.00867"
                           zFract="0.36158752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03435"
                           xFract="0.76935898"
                           y3="3.57688"
                           yFract="0.79749929"
                           z3="8.09096"
                           zFract="0.35809948"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.37044"
                           xFract="0.78324661"
                           y3="2.29615"
                           yFract="0.5119484"
                           z3="10.46672"
                           zFract="0.47417027"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30628"
                           xFract="0.93845827"
                           y3="4.2684"
                           yFract="0.95168022"
                           z3="9.0310"
                           zFract="0.39759689"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10721"
                           xFract="0.40839005"
                           y3="-0.00905"
                           yFract="-0.00201778"
                           z3="8.33105"
                           zFract="0.38674033"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28538"
                           xFract="0.41029286"
                           y3="2.02469"
                           yFract="0.45142382"
                           z3="8.40477"
                           zFract="0.38342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0287"
                           xFract="0.12694927"
                           y3="0.64764"
                           yFract="0.14439747"
                           z3="5.33237"
                           zFract="0.2473691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32584"
                           xFract="0.12637365"
                           y3="2.91079"
                           yFract="0.64898821"
                           z3="5.49328"
                           zFract="0.24743332"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6571"
                           xFract="0.63734106"
                           y3="0.62742"
                           yFract="0.13988923"
                           z3="5.52064"
                           zFract="0.24869545"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93636"
                           xFract="0.63526675"
                           y3="2.87294"
                           yFract="0.64054919"
                           z3="5.77874"
                           zFract="0.25342317"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15434"
                           xFract="0.26397811"
                           y3="1.37327"
                           yFract="0.30618356"
                           z3="7.44501"
                           zFract="0.34251929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42686"
                           xFract="0.26289753"
                           y3="3.59811"
                           yFract="0.80223272"
                           z3="7.76302"
                           zFract="0.35012573"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74925"
                           xFract="0.76960123"
                           y3="1.33769"
                           yFract="0.29825066"
                           z3="7.98819"
                           zFract="0.36070178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02891"
                           xFract="0.76446563"
                           y3="3.61147"
                           yFract="0.80521145"
                           z3="8.11021"
                           zFract="0.35896503"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.45358"
                           xFract="0.80264963"
                           y3="2.26617"
                           yFract="0.50526407"
                           z3="10.47427"
                           zFract="0.47433642"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29933"
                           xFract="0.94014108"
                           y3="4.24115"
                           yFract="0.94560458"
                           z3="9.02555"
                           zFract="0.39740549"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08998"
                           xFract="0.4070881"
                           y3="-0.02732"
                           yFract="-0.00609125"
                           z3="8.32643"
                           zFract="0.38660273"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28253"
                           xFract="0.40664657"
                           y3="2.05256"
                           yFract="0.4576377"
                           z3="8.40962"
                           zFract="0.38361036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03287"
                           xFract="0.12765994"
                           y3="0.6485"
                           yFract="0.14458922"
                           z3="5.33758"
                           zFract="0.24760129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31986"
                           xFract="0.12559294"
                           y3="2.90741"
                           yFract="0.64823461"
                           z3="5.49128"
                           zFract="0.24736192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65542"
                           xFract="0.63690743"
                           y3="0.6284"
                           yFract="0.14010773"
                           z3="5.52335"
                           zFract="0.24882643"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93455"
                           xFract="0.63509674"
                           y3="2.87132"
                           yFract="0.640188"
                           z3="5.7690"
                           zFract="0.25297186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13383"
                           xFract="0.25979192"
                           y3="1.37526"
                           yFract="0.30662725"
                           z3="7.45628"
                           zFract="0.34310652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42743"
                           xFract="0.26224251"
                           y3="3.6050"
                           yFract="0.80376891"
                           z3="7.74578"
                           zFract="0.34929972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74358"
                           xFract="0.76792753"
                           y3="1.34289"
                           yFract="0.29941005"
                           z3="7.97544"
                           zFract="0.3601083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02052"
                           xFract="0.76293578"
                           y3="3.61064"
                           yFract="0.8050264"
                           z3="8.11725"
                           zFract="0.35932256"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.50584"
                           xFract="0.81537852"
                           y3="2.24253"
                           yFract="0.49999331"
                           z3="10.47716"
                           zFract="0.47436136"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30518"
                           xFract="0.94183292"
                           y3="4.2361"
                           yFract="0.94447863"
                           z3="9.00727"
                           zFract="0.39653515"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07234"
                           xFract="0.40509271"
                           y3="-0.04006"
                           yFract="-0.00893176"
                           z3="8.32174"
                           zFract="0.38645377"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28379"
                           xFract="0.4051687"
                           y3="2.06806"
                           yFract="0.46109357"
                           z3="8.42723"
                           zFract="0.38441114"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04014"
                           xFract="0.12889885"
                           y3="0.6500"
                           yFract="0.14492366"
                           z3="5.34667"
                           zFract="0.24800639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30945"
                           xFract="0.12423343"
                           y3="2.90153"
                           yFract="0.64692361"
                           z3="5.48779"
                           zFract="0.24723723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65249"
                           xFract="0.63615217"
                           y3="0.6301"
                           yFract="0.14048677"
                           z3="5.52807"
                           zFract="0.2490546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9314"
                           xFract="0.63480206"
                           y3="2.86849"
                           yFract="0.63955702"
                           z3="5.75201"
                           zFract="0.25218461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09809"
                           xFract="0.25249695"
                           y3="1.37873"
                           yFract="0.30740092"
                           z3="7.47591"
                           zFract="0.3441294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42841"
                           xFract="0.26109922"
                           y3="3.6170"
                           yFract="0.80644442"
                           z3="7.71572"
                           zFract="0.34785953"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7337"
                           xFract="0.76501344"
                           y3="1.35193"
                           yFract="0.3014256"
                           z3="7.95321"
                           zFract="0.35907357"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00589"
                           xFract="0.76026953"
                           y3="3.60918"
                           yFract="0.80470088"
                           z3="8.12952"
                           zFract="0.35994574"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.59693"
                           xFract="0.83756463"
                           y3="2.20133"
                           yFract="0.49080738"
                           z3="10.4822"
                           zFract="0.47440496"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31537"
                           xFract="0.94477918"
                           y3="4.22731"
                           yFract="0.94251882"
                           z3="8.97541"
                           zFract="0.39501824"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0416"
                           xFract="0.40161646"
                           y3="-0.06227"
                           yFract="-0.01388369"
                           z3="8.31357"
                           zFract="0.38619436"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2860"
                           xFract="0.40259395"
                           y3="2.09509"
                           yFract="0.46712017"
                           z3="8.45794"
                           zFract="0.38580758"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03817"
                           xFract="0.12848134"
                           y3="0.65033"
                           yFract="0.14499724"
                           z3="5.34429"
                           zFract="0.24789931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30772"
                           xFract="0.1246342"
                           y3="2.89491"
                           yFract="0.64544761"
                           z3="5.49275"
                           zFract="0.24748714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64661"
                           xFract="0.63458114"
                           y3="0.63401"
                           yFract="0.14135854"
                           z3="5.54086"
                           zFract="0.24966808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93114"
                           xFract="0.63498392"
                           y3="2.8664"
                           yFract="0.63909104"
                           z3="5.73985"
                           zFract="0.25161551"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09643"
                           xFract="0.25070112"
                           y3="1.39201"
                           yFract="0.31036182"
                           z3="7.51329"
                           zFract="0.34587446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41846"
                           xFract="0.25927222"
                           y3="3.61613"
                           yFract="0.80625045"
                           z3="7.69713"
                           zFract="0.34701318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72188"
                           xFract="0.76205969"
                           y3="1.35795"
                           yFract="0.30276782"
                           z3="7.94654"
                           zFract="0.35878314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.9954"
                           xFract="0.76003516"
                           y3="3.59303"
                           yFract="0.80110008"
                           z3="8.12957"
                           zFract="0.36000534"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.65424"
                           xFract="0.85211835"
                           y3="2.17005"
                           yFract="0.48383321"
                           z3="10.47278"
                           zFract="0.47384769"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32411"
                           xFract="0.94472298"
                           y3="4.24303"
                           yFract="0.94602374"
                           z3="8.94442"
                           zFract="0.3935056"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02354"
                           xFract="0.39945658"
                           y3="-0.07426"
                           yFract="-0.01655697"
                           z3="8.31321"
                           zFract="0.38624952"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2874"
                           xFract="0.40212937"
                           y3="2.10171"
                           yFract="0.46859616"
                           z3="8.46997"
                           zFract="0.3863597"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03462"
                           xFract="0.12772838"
                           y3="0.65093"
                           yFract="0.14513101"
                           z3="5.3400"
                           zFract="0.24770628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30459"
                           xFract="0.12535849"
                           y3="2.88294"
                           yFract="0.64277879"
                           z3="5.50171"
                           zFract="0.24793862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63597"
                           xFract="0.63174002"
                           y3="0.64107"
                           yFract="0.14293263"
                           z3="5.56396"
                           zFract="0.25077614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93067"
                           xFract="0.63531176"
                           y3="2.86263"
                           yFract="0.63825048"
                           z3="5.71788"
                           zFract="0.25058728"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09344"
                           xFract="0.24746091"
                           y3="1.41598"
                           yFract="0.31570616"
                           z3="7.58081"
                           zFract="0.3490266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40049"
                           xFract="0.25597358"
                           y3="3.61455"
                           yFract="0.80589817"
                           z3="7.66355"
                           zFract="0.34548439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70053"
                           xFract="0.75672487"
                           y3="1.36882"
                           yFract="0.30519139"
                           z3="7.9345"
                           zFract="0.35825891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97645"
                           xFract="0.75961348"
                           y3="3.56384"
                           yFract="0.79459189"
                           z3="8.12965"
                           zFract="0.36011254"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.75775"
                           xFract="0.87840374"
                           y3="2.11356"
                           yFract="0.47123823"
                           z3="10.45576"
                           zFract="0.47284087"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33988"
                           xFract="0.9446165"
                           y3="4.27144"
                           yFract="0.95235802"
                           z3="8.88845"
                           zFract="0.39077369"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99093"
                           xFract="0.39555883"
                           y3="-0.09593"
                           yFract="-0.0213885"
                           z3="8.31254"
                           zFract="0.38634822"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28995"
                           xFract="0.40129406"
                           y3="2.11367"
                           yFract="0.47126275"
                           z3="8.49171"
                           zFract="0.3873574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03553"
                           xFract="0.12792097"
                           y3="0.65078"
                           yFract="0.14509757"
                           z3="5.3411"
                           zFract="0.24775577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30539"
                           xFract="0.1251722"
                           y3="2.88601"
                           yFract="0.64346327"
                           z3="5.49942"
                           zFract="0.24782322"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6387"
                           xFract="0.63246883"
                           y3="0.63926"
                           yFract="0.14252907"
                           z3="5.55804"
                           zFract="0.25049216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93079"
                           xFract="0.63522723"
                           y3="2.8636"
                           yFract="0.63846675"
                           z3="5.72351"
                           zFract="0.25085077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09421"
                           xFract="0.24829169"
                           y3="1.40984"
                           yFract="0.31433719"
                           z3="7.5635"
                           zFract="0.34821847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40509"
                           xFract="0.25681736"
                           y3="3.61496"
                           yFract="0.80598958"
                           z3="7.67216"
                           zFract="0.34587639"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7060"
                           xFract="0.75809224"
                           y3="1.36603"
                           yFract="0.30456933"
                           z3="7.93759"
                           zFract="0.35839348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98131"
                           xFract="0.75972232"
                           y3="3.57132"
                           yFract="0.79625963"
                           z3="8.12963"
                           zFract="0.36008508"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.73122"
                           xFract="0.87166654"
                           y3="2.12804"
                           yFract="0.47446668"
                           z3="10.46012"
                           zFract="0.47309881"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33584"
                           xFract="0.94464398"
                           y3="4.26416"
                           yFract="0.95073487"
                           z3="8.9028"
                           zFract="0.3914741"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99929"
                           xFract="0.39655867"
                           y3="-0.09038"
                           yFract="-0.02015108"
                           z3="8.31271"
                           zFract="0.38632284"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28929"
                           xFract="0.40150631"
                           y3="2.11061"
                           yFract="0.4705805"
                           z3="8.48614"
                           zFract="0.38710179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03342"
                           xFract="0.1271943"
                           y3="0.65365"
                           yFract="0.14573746"
                           z3="5.34334"
                           zFract="0.24786268"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3045"
                           xFract="0.12534887"
                           y3="2.88287"
                           yFract="0.64276318"
                           z3="5.50323"
                           zFract="0.24801067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62994"
                           xFract="0.63115066"
                           y3="0.63588"
                           yFract="0.14177547"
                           z3="5.57338"
                           zFract="0.25124636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93041"
                           xFract="0.63473728"
                           y3="2.86735"
                           yFract="0.63930285"
                           z3="5.71951"
                           zFract="0.25065701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09191"
                           xFract="0.249684"
                           y3="1.3933"
                           yFract="0.31064944"
                           z3="7.59817"
                           zFract="0.34988741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41036"
                           xFract="0.2578984"
                           y3="3.6144"
                           yFract="0.80586473"
                           z3="7.66138"
                           zFract="0.34535385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70095"
                           xFract="0.75752353"
                           y3="1.36236"
                           yFract="0.30375107"
                           z3="7.93211"
                           zFract="0.3581558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96937"
                           xFract="0.75653546"
                           y3="3.57923"
                           yFract="0.79802324"
                           z3="8.1221"
                           zFract="0.35975129"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.76838"
                           xFract="0.88183489"
                           y3="2.10117"
                           yFract="0.46847576"
                           z3="10.4403"
                           zFract="0.47210195"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32265"
                           xFract="0.93913194"
                           y3="4.29083"
                           yFract="0.9566812"
                           z3="8.87682"
                           zFract="0.39024267"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99807"
                           xFract="0.39777217"
                           y3="-0.10343"
                           yFract="-0.0230607"
                           z3="8.3115"
                           zFract="0.38629111"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30136"
                           xFract="0.4035688"
                           y3="2.11305"
                           yFract="0.47112452"
                           z3="8.49658"
                           zFract="0.38755513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03249"
                           xFract="0.12687567"
                           y3="0.6549"
                           yFract="0.14601616"
                           z3="5.34432"
                           zFract="0.24790948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30411"
                           xFract="0.12542674"
                           y3="2.88149"
                           yFract="0.6424555"
                           z3="5.50491"
                           zFract="0.24809331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62609"
                           xFract="0.63057182"
                           y3="0.63439"
                           yFract="0.14144326"
                           z3="5.58012"
                           zFract="0.25157774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93024"
                           xFract="0.63452227"
                           y3="2.86899"
                           yFract="0.6396685"
                           z3="5.71776"
                           zFract="0.25057225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09091"
                           xFract="0.25029699"
                           y3="1.38604"
                           yFract="0.30903075"
                           z3="7.61339"
                           zFract="0.35062003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41267"
                           xFract="0.25837275"
                           y3="3.61415"
                           yFract="0.80580899"
                           z3="7.65666"
                           zFract="0.34512505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69873"
                           xFract="0.75727315"
                           y3="1.36075"
                           yFract="0.30339211"
                           z3="7.92971"
                           zFract="0.35805173"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96413"
                           xFract="0.75513703"
                           y3="3.5827"
                           yFract="0.79879691"
                           z3="8.1188"
                           zFract="0.35960502"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.78469"
                           xFract="0.88629751"
                           y3="2.08938"
                           yFract="0.46584707"
                           z3="10.4316"
                           zFract="0.47166438"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31686"
                           xFract="0.93671314"
                           y3="4.30253"
                           yFract="0.95928983"
                           z3="8.86542"
                           zFract="0.38970234"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99753"
                           xFract="0.39830416"
                           y3="-0.10916"
                           yFract="-0.02433826"
                           z3="8.31096"
                           zFract="0.38627677"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30665"
                           xFract="0.40447157"
                           y3="2.11413"
                           yFract="0.47136531"
                           z3="8.50116"
                           zFract="0.387754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02972"
                           xFract="0.12571154"
                           y3="0.66056"
                           yFract="0.14727811"
                           z3="5.34951"
                           zFract="0.24815273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30247"
                           xFract="0.12548062"
                           y3="2.87815"
                           yFract="0.64171081"
                           z3="5.51023"
                           zFract="0.24835445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61978"
                           xFract="0.62978506"
                           y3="0.63049"
                           yFract="0.14057372"
                           z3="5.58872"
                           zFract="0.25200795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9280"
                           xFract="0.63374603"
                           y3="2.87208"
                           yFract="0.64035745"
                           z3="5.71648"
                           zFract="0.2505132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08531"
                           xFract="0.24922434"
                           y3="1.38595"
                           yFract="0.30901068"
                           z3="7.63409"
                           zFract="0.35161234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40912"
                           xFract="0.25890923"
                           y3="3.60314"
                           yFract="0.8033542"
                           z3="7.6562"
                           zFract="0.345132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70393"
                           xFract="0.75719116"
                           y3="1.37054"
                           yFract="0.30557488"
                           z3="7.91477"
                           zFract="0.35731596"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97357"
                           xFract="0.75645451"
                           y3="3.58727"
                           yFract="0.79981584"
                           z3="8.10099"
                           zFract="0.35873042"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.80743"
                           xFract="0.89297281"
                           y3="2.06886"
                           yFract="0.46127194"
                           z3="10.41127"
                           zFract="0.47067448"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29536"
                           xFract="0.93156256"
                           y3="4.31148"
                           yFract="0.96128532"
                           z3="8.84896"
                           zFract="0.38897334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00169"
                           xFract="0.40149625"
                           y3="-0.13066"
                           yFract="-0.02913188"
                           z3="8.32353"
                           zFract="0.38689335"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3210"
                           xFract="0.40667165"
                           y3="2.1193"
                           yFract="0.47251802"
                           z3="8.5063"
                           zFract="0.38794631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02793"
                           xFract="0.12496121"
                           y3="0.6642"
                           yFract="0.14808968"
                           z3="5.35286"
                           zFract="0.24830976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30141"
                           xFract="0.12551448"
                           y3="2.8760"
                           yFract="0.64123145"
                           z3="5.51365"
                           zFract="0.24852236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61572"
                           xFract="0.62927891"
                           y3="0.62798"
                           yFract="0.14001409"
                           z3="5.59426"
                           zFract="0.25228507"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92656"
                           xFract="0.63324662"
                           y3="2.87407"
                           yFract="0.64080114"
                           z3="5.71566"
                           zFract="0.25047537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0817"
                           xFract="0.24853308"
                           y3="1.38589"
                           yFract="0.30899731"
                           z3="7.64742"
                           zFract="0.35225136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40683"
                           xFract="0.25925505"
                           y3="3.59604"
                           yFract="0.80177119"
                           z3="7.6559"
                           zFract="0.34513632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70727"
                           xFract="0.75713719"
                           y3="1.37684"
                           yFract="0.30697952"
                           z3="7.90515"
                           zFract="0.35684223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97965"
                           xFract="0.75730342"
                           y3="3.59021"
                           yFract="0.80047134"
                           z3="8.08952"
                           zFract="0.35816716"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.82209"
                           xFract="0.89727526"
                           y3="2.05564"
                           yFract="0.45832441"
                           z3="10.39817"
                           zFract="0.4700366"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.28151"
                           xFract="0.92824523"
                           y3="4.31724"
                           yFract="0.96256956"
                           z3="8.83836"
                           zFract="0.3885039"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00437"
                           xFract="0.40355147"
                           y3="-0.1445"
                           yFract="-0.03221764"
                           z3="8.33162"
                           zFract="0.38729017"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33024"
                           xFract="0.40808817"
                           y3="2.12263"
                           yFract="0.47326047"
                           z3="8.50961"
                           zFract="0.38807015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02451"
                           xFract="0.12427337"
                           y3="0.66444"
                           yFract="0.14814319"
                           z3="5.35906"
                           zFract="0.24861156"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29993"
                           xFract="0.12544714"
                           y3="2.87403"
                           yFract="0.64079222"
                           z3="5.5139"
                           zFract="0.2485417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61425"
                           xFract="0.62862377"
                           y3="0.63132"
                           yFract="0.14075878"
                           z3="5.58829"
                           zFract="0.25200225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92042"
                           xFract="0.63197073"
                           y3="2.87487"
                           yFract="0.64097951"
                           z3="5.70945"
                           zFract="0.25019895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.08058"
                           xFract="0.24917396"
                           y3="1.37817"
                           yFract="0.30727606"
                           z3="7.66382"
                           zFract="0.35304074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40827"
                           xFract="0.25847946"
                           y3="3.60553"
                           yFract="0.80388708"
                           z3="7.66814"
                           zFract="0.34569342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71869"
                           xFract="0.75848316"
                           y3="1.3846"
                           yFract="0.30870969"
                           z3="7.88233"
                           zFract="0.35572036"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97995"
                           xFract="0.75756022"
                           y3="3.58842"
                           yFract="0.80007224"
                           z3="8.06155"
                           zFract="0.35685051"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.83481"
                           xFract="0.90142255"
                           y3="2.04044"
                           yFract="0.45493543"
                           z3="10.39101"
                           zFract="0.46968769"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27336"
                           xFract="0.92685951"
                           y3="4.31553"
                           yFract="0.9621883"
                           z3="8.83345"
                           zFract="0.38829877"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00989"
                           xFract="0.4064856"
                           y3="-0.16131"
                           yFract="-0.03596559"
                           z3="8.33899"
                           zFract="0.38764981"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33815"
                           xFract="0.40951523"
                           y3="2.12355"
                           yFract="0.47346559"
                           z3="8.51134"
                           zFract="0.38812736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02273"
                           xFract="0.12391481"
                           y3="0.66457"
                           yFract="0.14817218"
                           z3="5.3623"
                           zFract="0.24876924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29916"
                           xFract="0.12541267"
                           y3="2.8730"
                           yFract="0.64056257"
                           z3="5.51403"
                           zFract="0.24855178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61348"
                           xFract="0.62828166"
                           y3="0.63306"
                           yFract="0.14114673"
                           z3="5.58518"
                           zFract="0.25185493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91721"
                           xFract="0.63130461"
                           y3="2.87528"
                           yFract="0.64107092"
                           z3="5.70621"
                           zFract="0.25005476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0800"
                           xFract="0.24950941"
                           y3="1.37414"
                           yFract="0.30637753"
                           z3="7.67238"
                           zFract="0.35345274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40903"
                           xFract="0.25807552"
                           y3="3.61049"
                           yFract="0.80499295"
                           z3="7.67453"
                           zFract="0.34598423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72466"
                           xFract="0.75918754"
                           y3="1.38865"
                           yFract="0.30961267"
                           z3="7.87042"
                           zFract="0.35513482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98011"
                           xFract="0.75769556"
                           y3="3.58748"
                           yFract="0.79986266"
                           z3="8.04694"
                           zFract="0.35616276"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.84146"
                           xFract="0.90359002"
                           y3="2.0325"
                           yFract="0.45316513"
                           z3="10.38727"
                           zFract="0.46950542"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26911"
                           xFract="0.92613782"
                           y3="4.31463"
                           yFract="0.96198764"
                           z3="8.83088"
                           zFract="0.38819136"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01277"
                           xFract="0.4080164"
                           y3="-0.17008"
                           yFract="-0.03792095"
                           z3="8.34283"
                           zFract="0.3878372"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34227"
                           xFract="0.41025954"
                           y3="2.12402"
                           yFract="0.47357038"
                           z3="8.51224"
                           zFract="0.38815712"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0214"
                           xFract="0.12387981"
                           y3="0.66257"
                           yFract="0.14772626"
                           z3="5.36447"
                           zFract="0.24887874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29702"
                           xFract="0.12496785"
                           y3="2.87328"
                           yFract="0.640625"
                           z3="5.51886"
                           zFract="0.24878522"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61162"
                           xFract="0.62729123"
                           y3="0.63874"
                           yFract="0.14241313"
                           z3="5.56929"
                           zFract="0.2511016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90835"
                           xFract="0.62908416"
                           y3="2.87985"
                           yFract="0.64208984"
                           z3="5.69449"
                           zFract="0.2495201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09645"
                           xFract="0.25293178"
                           y3="1.37196"
                           yFract="0.30589148"
                           z3="7.68867"
                           zFract="0.35417699"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40421"
                           xFract="0.25722253"
                           y3="3.60978"
                           yFract="0.80483465"
                           z3="7.68509"
                           zFract="0.34649723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72122"
                           xFract="0.75936101"
                           y3="1.3811"
                           yFract="0.30792933"
                           z3="7.85168"
                           zFract="0.35427377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98734"
                           xFract="0.75934321"
                           y3="3.58523"
                           yFract="0.799361"
                           z3="8.01652"
                           zFract="0.35471136"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85058"
                           xFract="0.90674701"
                           y3="2.01995"
                           yFract="0.45036699"
                           z3="10.38808"
                           zFract="0.46953826"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26299"
                           xFract="0.92465034"
                           y3="4.31737"
                           yFract="0.96259855"
                           z3="8.8255"
                           zFract="0.38795078"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02642"
                           xFract="0.41175597"
                           y3="-0.17999"
                           yFract="-0.04013048"
                           z3="8.35145"
                           zFract="0.38822079"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35126"
                           xFract="0.41251179"
                           y3="2.11939"
                           yFract="0.47253808"
                           z3="8.50475"
                           zFract="0.38778576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02136"
                           xFract="0.12387874"
                           y3="0.66251"
                           yFract="0.14771288"
                           z3="5.36453"
                           zFract="0.24888178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29696"
                           xFract="0.12495625"
                           y3="2.87328"
                           yFract="0.640625"
                           z3="5.51899"
                           zFract="0.24879152"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61157"
                           xFract="0.62726379"
                           y3="0.6389"
                           yFract="0.14244881"
                           z3="5.56884"
                           zFract="0.25108026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9081"
                           xFract="0.62902139"
                           y3="2.87998"
                           yFract="0.64211883"
                           z3="5.69417"
                           zFract="0.24950552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09691"
                           xFract="0.25302738"
                           y3="1.3719"
                           yFract="0.3058781"
                           z3="7.68912"
                           zFract="0.35419698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40408"
                           xFract="0.25719962"
                           y3="3.60976"
                           yFract="0.80483019"
                           z3="7.68539"
                           zFract="0.34651178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72113"
                           xFract="0.75936693"
                           y3="1.38089"
                           yFract="0.30788251"
                           z3="7.85116"
                           zFract="0.35424986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98754"
                           xFract="0.75938854"
                           y3="3.58517"
                           yFract="0.79934762"
                           z3="8.01567"
                           zFract="0.35467081"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85084"
                           xFract="0.90683615"
                           y3="2.0196"
                           yFract="0.45028896"
                           z3="10.3881"
                           zFract="0.46953904"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26282"
                           xFract="0.9246097"
                           y3="4.31744"
                           yFract="0.96261416"
                           z3="8.82535"
                           zFract="0.38794408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0268"
                           xFract="0.41186054"
                           y3="-0.18027"
                           yFract="-0.0401929"
                           z3="8.35169"
                           zFract="0.38823148"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35151"
                           xFract="0.41257456"
                           y3="2.11926"
                           yFract="0.4725091"
                           z3="8.50454"
                           zFract="0.38777536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02225"
                           xFract="0.12389865"
                           y3="0.66388"
                           yFract="0.14801834"
                           z3="5.36523"
                           zFract="0.24890993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29215"
                           xFract="0.1238964"
                           y3="2.87445"
                           yFract="0.64088586"
                           z3="5.5231"
                           zFract="0.24899723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60882"
                           xFract="0.62644671"
                           y3="0.64147"
                           yFract="0.14302181"
                           z3="5.55509"
                           zFract="0.2504356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90491"
                           xFract="0.62803817"
                           y3="2.88328"
                           yFract="0.64285459"
                           z3="5.68919"
                           zFract="0.24927441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09634"
                           xFract="0.25379235"
                           y3="1.36402"
                           yFract="0.30412118"
                           z3="7.69205"
                           zFract="0.35434993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41232"
                           xFract="0.25900478"
                           y3="3.60785"
                           yFract="0.80440434"
                           z3="7.68705"
                           zFract="0.34656946"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72479"
                           xFract="0.76105075"
                           y3="1.3721"
                           yFract="0.3059227"
                           z3="7.84432"
                           zFract="0.35393148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98837"
                           xFract="0.76023981"
                           y3="3.57895"
                           yFract="0.79796081"
                           z3="8.00303"
                           zFract="0.35408283"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85248"
                           xFract="0.90760523"
                           y3="2.01553"
                           yFract="0.44938151"
                           z3="10.38849"
                           zFract="0.46955949"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25855"
                           xFract="0.92348987"
                           y3="4.32009"
                           yFract="0.963205"
                           z3="8.82372"
                           zFract="0.38787512"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04052"
                           xFract="0.41465961"
                           y3="-0.18159"
                           yFract="-0.04048721"
                           z3="8.35099"
                           zFract="0.38816109"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36214"
                           xFract="0.41502947"
                           y3="2.11566"
                           yFract="0.47170644"
                           z3="8.50354"
                           zFract="0.38770355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02242"
                           xFract="0.12390152"
                           y3="0.66415"
                           yFract="0.14807854"
                           z3="5.36536"
                           zFract="0.24891512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29121"
                           xFract="0.12368801"
                           y3="2.87469"
                           yFract="0.64093937"
                           z3="5.52391"
                           zFract="0.24903773"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60827"
                           xFract="0.62628485"
                           y3="0.64197"
                           yFract="0.14313329"
                           z3="5.55238"
                           zFract="0.25030858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90428"
                           xFract="0.62784418"
                           y3="2.88393"
                           yFract="0.64299952"
                           z3="5.68821"
                           zFract="0.24922893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09623"
                           xFract="0.25394323"
                           y3="1.36247"
                           yFract="0.3037756"
                           z3="7.69262"
                           zFract="0.35437971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41395"
                           xFract="0.25936211"
                           y3="3.60747"
                           yFract="0.80431962"
                           z3="7.68738"
                           zFract="0.34658095"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72551"
                           xFract="0.76138208"
                           y3="1.37037"
                           yFract="0.30553698"
                           z3="7.84297"
                           zFract="0.35386864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98853"
                           xFract="0.76040735"
                           y3="3.57772"
                           yFract="0.79768657"
                           z3="8.00054"
                           zFract="0.35396702"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.8528"
                           xFract="0.90775595"
                           y3="2.01473"
                           yFract="0.44920314"
                           z3="10.38857"
                           zFract="0.46956367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25771"
                           xFract="0.92326972"
                           y3="4.32061"
                           yFract="0.96332094"
                           z3="8.8234"
                           zFract="0.38786159"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04322"
                           xFract="0.41521048"
                           y3="-0.18185"
                           yFract="-0.04054518"
                           z3="8.35085"
                           zFract="0.38814713"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36424"
                           xFract="0.41551432"
                           y3="2.11495"
                           yFract="0.47154814"
                           z3="8.50334"
                           zFract="0.38768924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02044"
                           xFract="0.12325218"
                           y3="0.66655"
                           yFract="0.14861364"
                           z3="5.3651"
                           zFract="0.24890456"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28824"
                           xFract="0.12286283"
                           y3="2.87695"
                           yFract="0.64144326"
                           z3="5.52673"
                           zFract="0.24917549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60699"
                           xFract="0.6258297"
                           y3="0.64384"
                           yFract="0.14355023"
                           z3="5.54626"
                           zFract="0.25002059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90328"
                           xFract="0.62777413"
                           y3="2.88282"
                           yFract="0.64275203"
                           z3="5.68699"
                           zFract="0.24917615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.09761"
                           xFract="0.25394015"
                           y3="1.3649"
                           yFract="0.30431739"
                           z3="7.69173"
                           zFract="0.35432971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41816"
                           xFract="0.26092792"
                           y3="3.6007"
                           yFract="0.80281018"
                           z3="7.68831"
                           zFract="0.34662396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72968"
                           xFract="0.7626414"
                           y3="1.36629"
                           yFract="0.3046273"
                           z3="7.83821"
                           zFract="0.35363899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99697"
                           xFract="0.762912"
                           y3="3.56986"
                           yFract="0.79593411"
                           z3="7.99589"
                           zFract="0.35373655"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85364"
                           xFract="0.90805828"
                           y3="2.01347"
                           yFract="0.44892221"
                           z3="10.38688"
                           zFract="0.46948367"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2558"
                           xFract="0.92359682"
                           y3="4.31434"
                           yFract="0.96192298"
                           z3="8.81993"
                           zFract="0.38771397"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05427"
                           xFract="0.41757"
                           y3="-0.18386"
                           yFract="-0.04099333"
                           z3="8.34941"
                           zFract="0.38805071"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3710"
                           xFract="0.41733433"
                           y3="2.11033"
                           yFract="0.47051807"
                           z3="8.50123"
                           zFract="0.38757797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02032"
                           xFract="0.12321344"
                           y3="0.66669"
                           yFract="0.14864485"
                           z3="5.36509"
                           zFract="0.2489042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28806"
                           xFract="0.12281359"
                           y3="2.87708"
                           yFract="0.64147225"
                           z3="5.5269"
                           zFract="0.24918381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60692"
                           xFract="0.62580395"
                           y3="0.64395"
                           yFract="0.14357475"
                           z3="5.5459"
                           zFract="0.25000363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90322"
                           xFract="0.6277703"
                           y3="2.88275"
                           yFract="0.64273643"
                           z3="5.68692"
                           zFract="0.24917314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.0977"
                           xFract="0.253942"
                           y3="1.36504"
                           yFract="0.3043486"
                           z3="7.69168"
                           zFract="0.35432686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41841"
                           xFract="0.26102067"
                           y3="3.6003"
                           yFract="0.802721"
                           z3="7.68837"
                           zFract="0.34662674"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72992"
                           xFract="0.76271445"
                           y3="1.36605"
                           yFract="0.30457379"
                           z3="7.83793"
                           zFract="0.35362549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99746"
                           xFract="0.76305782"
                           y3="3.5694"
                           yFract="0.79583155"
                           z3="7.99561"
                           zFract="0.3537227"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85369"
                           xFract="0.90807684"
                           y3="2.01339"
                           yFract="0.44890438"
                           z3="10.38678"
                           zFract="0.46947895"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25569"
                           xFract="0.92361665"
                           y3="4.31397"
                           yFract="0.96184049"
                           z3="8.81973"
                           zFract="0.38770547"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05492"
                           xFract="0.41770899"
                           y3="-0.18398"
                           yFract="-0.04102008"
                           z3="8.34932"
                           zFract="0.38804479"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3714"
                           xFract="0.41744165"
                           y3="2.11006"
                           yFract="0.47045787"
                           z3="8.50111"
                           zFract="0.38757161"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01766"
                           xFract="0.12267919"
                           y3="0.66687"
                           yFract="0.14868499"
                           z3="5.36566"
                           zFract="0.24893845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28823"
                           xFract="0.12257324"
                           y3="2.87954"
                           yFract="0.64202073"
                           z3="5.5259"
                           zFract="0.24913206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60479"
                           xFract="0.62530775"
                           y3="0.64471"
                           yFract="0.1437442"
                           z3="5.54583"
                           zFract="0.25000521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90232"
                           xFract="0.62772514"
                           y3="2.88159"
                           yFract="0.64247779"
                           z3="5.68688"
                           zFract="0.24917579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10293"
                           xFract="0.25536404"
                           y3="1.36134"
                           yFract="0.30352365"
                           z3="7.68937"
                           zFract="0.35420903"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42641"
                           xFract="0.26278499"
                           y3="3.59834"
                           yFract="0.802284"
                           z3="7.69069"
                           zFract="0.34671631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73531"
                           xFract="0.76431847"
                           y3="1.36099"
                           yFract="0.30344562"
                           z3="7.83407"
                           zFract="0.35343639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00187"
                           xFract="0.76440907"
                           y3="3.56491"
                           yFract="0.79483046"
                           z3="7.99349"
                           zFract="0.35361752"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85449"
                           xFract="0.90837921"
                           y3="2.01206"
                           yFract="0.44860784"
                           z3="10.38438"
                           zFract="0.4693657"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25936"
                           xFract="0.92535127"
                           y3="4.30474"
                           yFract="0.95978257"
                           z3="8.81538"
                           zFract="0.3875052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06489"
                           xFract="0.41985861"
                           y3="-0.18598"
                           yFract="-0.041466"
                           z3="8.34306"
                           zFract="0.3877242"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37652"
                           xFract="0.41924891"
                           y3="2.1027"
                           yFract="0.46881689"
                           z3="8.49956"
                           zFract="0.38749604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01624"
                           xFract="0.12239356"
                           y3="0.66697"
                           yFract="0.14870728"
                           z3="5.36597"
                           zFract="0.248957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28833"
                           xFract="0.12244597"
                           y3="2.88086"
                           yFract="0.64231503"
                           z3="5.52537"
                           zFract="0.24910457"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60365"
                           xFract="0.62504182"
                           y3="0.64512"
                           yFract="0.14383562"
                           z3="5.54579"
                           zFract="0.25000593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90184"
                           xFract="0.6277012"
                           y3="2.88097"
                           yFract="0.64233956"
                           z3="5.68685"
                           zFract="0.24917679"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10574"
                           xFract="0.2561272"
                           y3="1.35936"
                           yFract="0.30308219"
                           z3="7.68813"
                           zFract="0.35414576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43071"
                           xFract="0.26373292"
                           y3="3.59729"
                           yFract="0.80204989"
                           z3="7.69193"
                           zFract="0.34676412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7382"
                           xFract="0.76517817"
                           y3="1.35828"
                           yFract="0.3028414"
                           z3="7.83201"
                           zFract="0.35333545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00424"
                           xFract="0.76513381"
                           y3="3.56251"
                           yFract="0.79429536"
                           z3="7.99235"
                           zFract="0.35356094"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85492"
                           xFract="0.9085412"
                           y3="2.01135"
                           yFract="0.44844954"
                           z3="10.3831"
                           zFract="0.46930529"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26133"
                           xFract="0.926283"
                           y3="4.29978"
                           yFract="0.95867669"
                           z3="8.81305"
                           zFract="0.38739794"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07024"
                           xFract="0.42101175"
                           y3="-0.18705"
                           yFract="-0.04170457"
                           z3="8.3397"
                           zFract="0.38755213"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37927"
                           xFract="0.42021926"
                           y3="2.09875"
                           yFract="0.4679362"
                           z3="8.49872"
                           zFract="0.3874551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01731"
                           xFract="0.12280366"
                           y3="0.66514"
                           yFract="0.14829927"
                           z3="5.3659"
                           zFract="0.24895367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29064"
                           xFract="0.12295476"
                           y3="2.8803"
                           yFract="0.64219018"
                           z3="5.52297"
                           zFract="0.24898569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60072"
                           xFract="0.6245831"
                           y3="0.64415"
                           yFract="0.14361935"
                           z3="5.54887"
                           zFract="0.25016123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90235"
                           xFract="0.62772205"
                           y3="2.88167"
                           yFract="0.64249563"
                           z3="5.68564"
                           zFract="0.2491171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11436"
                           xFract="0.25803581"
                           y3="1.35718"
                           yFract="0.30259614"
                           z3="7.68315"
                           zFract="0.35388972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43399"
                           xFract="0.26499343"
                           y3="3.59165"
                           yFract="0.8007924"
                           z3="7.69083"
                           zFract="0.34671221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74261"
                           xFract="0.7667049"
                           y3="1.35221"
                           yFract="0.30148803"
                           z3="7.83297"
                           zFract="0.35337813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00954"
                           xFract="0.76683704"
                           y3="3.5564"
                           yFract="0.79293308"
                           z3="7.98913"
                           zFract="0.35340403"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85656"
                           xFract="0.90916701"
                           y3="2.00857"
                           yFract="0.44782971"
                           z3="10.38019"
                           zFract="0.469168"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27263"
                           xFract="0.92905291"
                           y3="4.29451"
                           yFract="0.95750169"
                           z3="8.8105"
                           zFract="0.3872539"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07563"
                           xFract="0.42222261"
                           y3="-0.18857"
                           yFract="-0.04204347"
                           z3="8.33722"
                           zFract="0.38742219"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38378"
                           xFract="0.42185084"
                           y3="2.09191"
                           yFract="0.46641116"
                           z3="8.49698"
                           zFract="0.38737147"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01782"
                           xFract="0.12299777"
                           y3="0.66428"
                           yFract="0.14810752"
                           z3="5.36587"
                           zFract="0.24895222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29173"
                           xFract="0.12319547"
                           y3="2.88003"
                           yFract="0.64212998"
                           z3="5.52183"
                           zFract="0.24892924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59934"
                           xFract="0.62436739"
                           y3="0.64369"
                           yFract="0.14351678"
                           z3="5.55033"
                           zFract="0.25023481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9026"
                           xFract="0.62773373"
                           y3="2.8820"
                           yFract="0.64256921"
                           z3="5.68507"
                           zFract="0.24908895"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11842"
                           xFract="0.25893512"
                           y3="1.35615"
                           yFract="0.30236649"
                           z3="7.6808"
                           zFract="0.35376893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43553"
                           xFract="0.26558658"
                           y3="3.58899"
                           yFract="0.80019933"
                           z3="7.69031"
                           zFract="0.34668769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74469"
                           xFract="0.76742466"
                           y3="1.34935"
                           yFract="0.30085037"
                           z3="7.83343"
                           zFract="0.35339859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01204"
                           xFract="0.76764023"
                           y3="3.55352"
                           yFract="0.79229095"
                           z3="7.98762"
                           zFract="0.35333043"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.85733"
                           xFract="0.90946025"
                           y3="2.00727"
                           yFract="0.44753987"
                           z3="10.37882"
                           zFract="0.46910335"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27796"
                           xFract="0.9303599"
                           y3="4.29202"
                           yFract="0.95694653"
                           z3="8.80929"
                           zFract="0.38718563"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07818"
                           xFract="0.42279556"
                           y3="-0.18929"
                           yFract="-0.042204"
                           z3="8.33605"
                           zFract="0.38736086"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3859"
                           xFract="0.42261832"
                           y3="2.08869"
                           yFract="0.46569323"
                           z3="8.49616"
                           zFract="0.38733207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01815"
                           xFract="0.12313376"
                           y3="0.66363"
                           yFract="0.1479626"
                           z3="5.36511"
                           zFract="0.24891652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29265"
                           xFract="0.1235266"
                           y3="2.87865"
                           yFract="0.64182229"
                           z3="5.51938"
                           zFract="0.24881337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60094"
                           xFract="0.62485664"
                           y3="0.64207"
                           yFract="0.14315559"
                           z3="5.55161"
                           zFract="0.25029325"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90508"
                           xFract="0.62846419"
                           y3="2.87974"
                           yFract="0.64206532"
                           z3="5.68372"
                           zFract="0.24902192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12231"
                           xFract="0.26041129"
                           y3="1.34963"
                           yFract="0.3009128"
                           z3="7.67526"
                           zFract="0.35350738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44273"
                           xFract="0.26752164"
                           y3="3.5841"
                           yFract="0.79910905"
                           z3="7.68708"
                           zFract="0.34652279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75113"
                           xFract="0.76902066"
                           y3="1.34619"
                           yFract="0.30014582"
                           z3="7.83534"
                           zFract="0.35347534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01611"
                           xFract="0.7688691"
                           y3="3.54954"
                           yFract="0.79140357"
                           z3="7.98707"
                           zFract="0.3532994"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.8598"
                           xFract="0.9103065"
                           y3="2.00395"
                           yFract="0.44679964"
                           z3="10.37575"
                           zFract="0.46895702"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.28739"
                           xFract="0.93272165"
                           y3="4.28717"
                           yFract="0.95586517"
                           z3="8.80902"
                           zFract="0.38715379"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08159"
                           xFract="0.42374025"
                           y3="-0.19186"
                           yFract="-0.042777"
                           z3="8.33382"
                           zFract="0.38725017"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39073"
                           xFract="0.42405854"
                           y3="2.08413"
                           yFract="0.46467653"
                           z3="8.49672"
                           zFract="0.38735215"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01841"
                           xFract="0.12324178"
                           y3="0.66311"
                           yFract="0.14784666"
                           z3="5.3645"
                           zFract="0.24888788"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29338"
                           xFract="0.12379101"
                           y3="2.87754"
                           yFract="0.64157481"
                           z3="5.5174"
                           zFract="0.24871977"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60223"
                           xFract="0.62525041"
                           y3="0.64077"
                           yFract="0.14286574"
                           z3="5.55264"
                           zFract="0.25034027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90708"
                           xFract="0.62905187"
                           y3="2.87793"
                           yFract="0.64166176"
                           z3="5.68263"
                           zFract="0.24896778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12545"
                           xFract="0.26160142"
                           y3="1.34438"
                           yFract="0.29974226"
                           z3="7.67081"
                           zFract="0.35329728"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44851"
                           xFract="0.26907556"
                           y3="3.58017"
                           yFract="0.79823282"
                           z3="7.68449"
                           zFract="0.34639056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75631"
                           xFract="0.7703042"
                           y3="1.34365"
                           yFract="0.2995795"
                           z3="7.83687"
                           zFract="0.35353678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01937"
                           xFract="0.76985475"
                           y3="3.54634"
                           yFract="0.7906901"
                           z3="7.98663"
                           zFract="0.35327459"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86179"
                           xFract="0.91098665"
                           y3="2.00129"
                           yFract="0.44620657"
                           z3="10.37329"
                           zFract="0.46883973"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29497"
                           xFract="0.93462133"
                           y3="4.28326"
                           yFract="0.9549934"
                           z3="8.8088"
                           zFract="0.38712807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08433"
                           xFract="0.42449876"
                           y3="-0.19392"
                           yFract="-0.0432363"
                           z3="8.33203"
                           zFract="0.38716131"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39461"
                           xFract="0.42521515"
                           y3="2.08047"
                           yFract="0.4638605"
                           z3="8.49716"
                           zFract="0.38736781"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.01905"
                           xFract="0.12350878"
                           y3="0.66182"
                           yFract="0.14755904"
                           z3="5.36331"
                           zFract="0.24883208"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29442"
                           xFract="0.12413645"
                           y3="2.87624"
                           yFract="0.64128496"
                           z3="5.51651"
                           zFract="0.24867697"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60498"
                           xFract="0.62592756"
                           y3="0.63946"
                           yFract="0.14257367"
                           z3="5.55236"
                           zFract="0.25032132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90913"
                           xFract="0.62971141"
                           y3="2.87556"
                           yFract="0.64113335"
                           z3="5.68164"
                           zFract="0.24891914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13007"
                           xFract="0.26281335"
                           y3="1.34151"
                           yFract="0.29910237"
                           z3="7.66763"
                           zFract="0.3531388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45229"
                           xFract="0.27034166"
                           y3="3.57535"
                           yFract="0.79715816"
                           z3="7.68139"
                           zFract="0.34624154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75994"
                           xFract="0.77130363"
                           y3="1.34097"
                           yFract="0.29898197"
                           z3="7.83845"
                           zFract="0.35360528"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02517"
                           xFract="0.77114932"
                           y3="3.54478"
                           yFract="0.79034229"
                           z3="7.98801"
                           zFract="0.35332553"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.86456"
                           xFract="0.91182426"
                           y3="1.99857"
                           yFract="0.44560012"
                           z3="10.37155"
                           zFract="0.46875424"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30058"
                           xFract="0.93620569"
                           y3="4.27876"
                           yFract="0.95399008"
                           z3="8.80816"
                           zFract="0.38708922"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08728"
                           xFract="0.4254378"
                           y3="-0.19724"
                           yFract="-0.04397653"
                           z3="8.33112"
                           zFract="0.38711544"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39738"
                           xFract="0.42612273"
                           y3="2.07712"
                           yFract="0.46311358"
                           z3="8.49663"
                           zFract="0.38734042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02053"
                           xFract="0.12412809"
                           y3="0.65882"
                           yFract="0.14689016"
                           z3="5.36057"
                           zFract="0.24870363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29682"
                           xFract="0.12493363"
                           y3="2.87324"
                           yFract="0.64061608"
                           z3="5.51445"
                           zFract="0.24857793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61137"
                           xFract="0.62750167"
                           y3="0.63641"
                           yFract="0.14189364"
                           z3="5.55173"
                           zFract="0.25027827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91389"
                           xFract="0.63124028"
                           y3="2.87008"
                           yFract="0.63991153"
                           z3="5.67936"
                           zFract="0.24880706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14078"
                           xFract="0.26562247"
                           y3="1.33486"
                           yFract="0.29761968"
                           z3="7.66025"
                           zFract="0.35277104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46104"
                           xFract="0.27327497"
                           y3="3.56417"
                           yFract="0.79466547"
                           z3="7.6742"
                           zFract="0.34589596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76834"
                           xFract="0.77361618"
                           y3="1.33477"
                           yFract="0.29759962"
                           z3="7.84212"
                           zFract="0.35376443"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0386"
                           xFract="0.77414555"
                           y3="3.54118"
                           yFract="0.78953963"
                           z3="7.9912"
                           zFract="0.35344319"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.8710"
                           xFract="0.91376789"
                           y3="1.99228"
                           yFract="0.4441977"
                           z3="10.36753"
                           zFract="0.46855662"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3136"
                           xFract="0.93988343"
                           y3="4.26831"
                           yFract="0.95166016"
                           z3="8.80668"
                           zFract="0.38699933"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09413"
                           xFract="0.42761729"
                           y3="-0.20494"
                           yFract="-0.04569331"
                           z3="8.3290"
                           zFract="0.38700857"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4038"
                           xFract="0.42822796"
                           y3="2.06934"
                           yFract="0.46137896"
                           z3="8.4954"
                           zFract="0.3872769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.02439"
                           xFract="0.12533747"
                           y3="0.65465"
                           yFract="0.14596042"
                           z3="5.35965"
                           zFract="0.24865607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29921"
                           xFract="0.12569222"
                           y3="2.87057"
                           yFract="0.64002078"
                           z3="5.51433"
                           zFract="0.24856983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61399"
                           xFract="0.62822588"
                           y3="0.63445"
                           yFract="0.14145664"
                           z3="5.55004"
                           zFract="0.2501943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91705"
                           xFract="0.63206444"
                           y3="2.86816"
                           yFract="0.63948345"
                           z3="5.67934"
                           zFract="0.2488002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1469"
                           xFract="0.26729321"
                           y3="1.33047"
                           yFract="0.29664089"
                           z3="7.65826"
                           zFract="0.35266688"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46739"
                           xFract="0.27488355"
                           y3="3.56074"
                           yFract="0.79390072"
                           z3="7.67118"
                           zFract="0.34574097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77432"
                           xFract="0.77528984"
                           y3="1.33011"
                           yFract="0.29656063"
                           z3="7.8434"
                           zFract="0.35381531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04334"
                           xFract="0.77540067"
                           y3="3.53813"
                           yFract="0.78885961"
                           z3="7.99288"
                           zFract="0.35351382"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.87637"
                           xFract="0.91526364"
                           y3="1.98816"
                           yFract="0.44327911"
                           z3="10.36708"
                           zFract="0.46852679"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32073"
                           xFract="0.94184606"
                           y3="4.26305"
                           yFract="0.95048739"
                           z3="8.80658"
                           zFract="0.38698282"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09886"
                           xFract="0.42915257"
                           y3="-0.21053"
                           yFract="-0.04693966"
                           z3="8.32638"
                           zFract="0.38688073"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40666"
                           xFract="0.42927178"
                           y3="2.06492"
                           yFract="0.46039348"
                           z3="8.49389"
                           zFract="0.38720483"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03043"
                           xFract="0.12723042"
                           y3="0.64812"
                           yFract="0.14450449"
                           z3="5.3582"
                           zFract="0.24858119"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30295"
                           xFract="0.1268784"
                           y3="2.8664"
                           yFract="0.63909104"
                           z3="5.51413"
                           zFract="0.24855658"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61808"
                           xFract="0.62935644"
                           y3="0.63139"
                           yFract="0.14077438"
                           z3="5.54741"
                           zFract="0.25006361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92198"
                           xFract="0.63334852"
                           y3="2.86518"
                           yFract="0.63881903"
                           z3="5.67932"
                           zFract="0.24879001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15646"
                           xFract="0.26990332"
                           y3="1.32361"
                           yFract="0.29511139"
                           z3="7.65514"
                           zFract="0.35250365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47732"
                           xFract="0.2773986"
                           y3="3.55538"
                           yFract="0.79270566"
                           z3="7.66645"
                           zFract="0.34549825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78366"
                           xFract="0.77790407"
                           y3="1.32283"
                           yFract="0.29493748"
                           z3="7.84541"
                           zFract="0.35389529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05076"
                           xFract="0.77736605"
                           y3="3.53335"
                           yFract="0.78779386"
                           z3="7.99551"
                           zFract="0.3536244"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.88476"
                           xFract="0.91760091"
                           y3="1.98172"
                           yFract="0.44184325"
                           z3="10.36638"
                           zFract="0.46848033"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33187"
                           xFract="0.94491379"
                           y3="4.25482"
                           yFract="0.94865243"
                           z3="8.80643"
                           zFract="0.38695735"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10625"
                           xFract="0.43154974"
                           y3="-0.21925"
                           yFract="-0.04888386"
                           z3="8.3223"
                           zFract="0.3866816"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41112"
                           xFract="0.43089924"
                           y3="2.05803"
                           yFract="0.45885729"
                           z3="8.49153"
                           zFract="0.3870922"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.03509"
                           xFract="0.12847562"
                           y3="0.64502"
                           yFract="0.14381332"
                           z3="5.35778"
                           zFract="0.24855311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30641"
                           xFract="0.12792715"
                           y3="2.86298"
                           yFract="0.63832852"
                           z3="5.51489"
                           zFract="0.24858814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62158"
                           xFract="0.63032297"
                           y3="0.62878"
                           yFract="0.14019246"
                           z3="5.54655"
                           zFract="0.25001732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9275"
                           xFract="0.6348033"
                           y3="2.86169"
                           yFract="0.6380409"
                           z3="5.67976"
                           zFract="0.24880066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16053"
                           xFract="0.27119772"
                           y3="1.31904"
                           yFract="0.29409247"
                           z3="7.65541"
                           zFract="0.35251227"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48163"
                           xFract="0.27871164"
                           y3="3.55106"
                           yFract="0.79174247"
                           z3="7.66671"
                           zFract="0.34550529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7900"
                           xFract="0.77968397"
                           y3="1.31784"
                           yFract="0.29382491"
                           z3="7.84542"
                           zFract="0.3538858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05736"
                           xFract="0.77956273"
                           y3="3.52506"
                           yFract="0.78594553"
                           z3="7.99496"
                           zFract="0.35359327"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.89205"
                           xFract="0.91958336"
                           y3="1.97656"
                           yFract="0.44069278"
                           z3="10.36747"
                           zFract="0.46851931"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3393"
                           xFract="0.94685222"
                           y3="4.2503"
                           yFract="0.94764466"
                           z3="8.80715"
                           zFract="0.38697741"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11174"
                           xFract="0.43314976"
                           y3="-0.2241"
                           yFract="-0.04996522"
                           z3="8.32064"
                           zFract="0.38659559"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4174"
                           xFract="0.43253983"
                           y3="2.05419"
                           yFract="0.45800112"
                           z3="8.48856"
                           zFract="0.38694045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04024"
                           xFract="0.12985221"
                           y3="0.64159"
                           yFract="0.14304857"
                           z3="5.35731"
                           zFract="0.24852182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31023"
                           xFract="0.12908438"
                           y3="2.85921"
                           yFract="0.63748796"
                           z3="5.51573"
                           zFract="0.24862302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62544"
                           xFract="0.63138908"
                           y3="0.6259"
                           yFract="0.13955034"
                           z3="5.5456"
                           zFract="0.2499662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9336"
                           xFract="0.6364102"
                           y3="2.85784"
                           yFract="0.63718251"
                           z3="5.68025"
                           zFract="0.24881259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16502"
                           xFract="0.27262553"
                           y3="1.3140"
                           yFract="0.29296875"
                           z3="7.6557"
                           zFract="0.3525214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48639"
                           xFract="0.28016165"
                           y3="3.54629"
                           yFract="0.79067896"
                           z3="7.66699"
                           zFract="0.34551272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79698"
                           xFract="0.78164536"
                           y3="1.31233"
                           yFract="0.29259641"
                           z3="7.84544"
                           zFract="0.3538758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06465"
                           xFract="0.78198721"
                           y3="3.51592"
                           yFract="0.78390768"
                           z3="7.99435"
                           zFract="0.35355873"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.90009"
                           xFract="0.92176967"
                           y3="1.97087"
                           yFract="0.43942414"
                           z3="10.36868"
                           zFract="0.46856266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3475"
                           xFract="0.94899172"
                           y3="4.24531"
                           yFract="0.94653209"
                           z3="8.80795"
                           zFract="0.3869998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11779"
                           xFract="0.4349147"
                           y3="-0.22946"
                           yFract="-0.05116028"
                           z3="8.31881"
                           zFract="0.3865008"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42432"
                           xFract="0.43434746"
                           y3="2.04996"
                           yFract="0.45705801"
                           z3="8.48528"
                           zFract="0.3867729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0444"
                           xFract="0.13096966"
                           y3="0.63877"
                           yFract="0.14241982"
                           z3="5.35821"
                           zFract="0.24855696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31631"
                           xFract="0.13060744"
                           y3="2.85608"
                           yFract="0.6367901"
                           z3="5.51608"
                           zFract="0.2486272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6307"
                           xFract="0.63282025"
                           y3="0.62217"
                           yFract="0.1387187"
                           z3="5.54737"
                           zFract="0.2500407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93911"
                           xFract="0.63800743"
                           y3="2.85305"
                           yFract="0.63611453"
                           z3="5.6807"
                           zFract="0.24882591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17118"
                           xFract="0.27474491"
                           y3="1.30564"
                           yFract="0.29110481"
                           z3="7.65822"
                           zFract="0.35263641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49288"
                           xFract="0.28209273"
                           y3="3.5402"
                           yFract="0.78932113"
                           z3="7.66905"
                           zFract="0.34560129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80065"
                           xFract="0.78308234"
                           y3="1.30578"
                           yFract="0.29113602"
                           z3="7.84299"
                           zFract="0.35376064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07034"
                           xFract="0.78361368"
                           y3="3.51118"
                           yFract="0.78285085"
                           z3="7.99388"
                           zFract="0.35352807"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.90908"
                           xFract="0.92412187"
                           y3="1.96534"
                           yFract="0.43819117"
                           z3="10.37133"
                           zFract="0.46867091"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35118"
                           xFract="0.95017185"
                           y3="4.24109"
                           yFract="0.9455912"
                           z3="8.80916"
                           zFract="0.38705328"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12646"
                           xFract="0.43717616"
                           y3="-0.23473"
                           yFract="-0.05233528"
                           z3="8.31793"
                           zFract="0.38644309"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43401"
                           xFract="0.43678724"
                           y3="2.04486"
                           yFract="0.45592091"
                           z3="8.48233"
                           zFract="0.38661437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0461"
                           xFract="0.13142715"
                           y3="0.63761"
                           yFract="0.14216119"
                           z3="5.35857"
                           zFract="0.24857097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3188"
                           xFract="0.13123099"
                           y3="2.8548"
                           yFract="0.63650471"
                           z3="5.51622"
                           zFract="0.24862876"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63284"
                           xFract="0.63340279"
                           y3="0.62065"
                           yFract="0.1383798"
                           z3="5.54809"
                           zFract="0.25007101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94136"
                           xFract="0.6386601"
                           y3="2.85109"
                           yFract="0.63567753"
                           z3="5.68088"
                           zFract="0.24883118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1737"
                           xFract="0.27561082"
                           y3="1.30223"
                           yFract="0.29034452"
                           z3="7.65925"
                           zFract="0.3526834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49553"
                           xFract="0.28288159"
                           y3="3.53771"
                           yFract="0.78876596"
                           z3="7.66989"
                           zFract="0.34563741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80215"
                           xFract="0.78366998"
                           y3="1.3031"
                           yFract="0.29053849"
                           z3="7.84199"
                           zFract="0.35371363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07266"
                           xFract="0.78427656"
                           y3="3.50925"
                           yFract="0.78242054"
                           z3="7.99369"
                           zFract="0.35351564"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.91274"
                           xFract="0.92508046"
                           y3="1.96308"
                           yFract="0.43768729"
                           z3="10.37241"
                           zFract="0.46871504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35268"
                           xFract="0.95065399"
                           y3="4.23936"
                           yFract="0.94520548"
                           z3="8.80966"
                           zFract="0.38707542"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1300"
                           xFract="0.43809933"
                           y3="-0.23688"
                           yFract="-0.05281464"
                           z3="8.31757"
                           zFract="0.38641949"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43796"
                           xFract="0.43778301"
                           y3="2.04277"
                           yFract="0.45545493"
                           z3="8.48113"
                           zFract="0.38654988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.04967"
                           xFract="0.13236944"
                           y3="0.63534"
                           yFract="0.14165507"
                           z3="5.36058"
                           zFract="0.24865923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32394"
                           xFract="0.13245349"
                           y3="2.85274"
                           yFract="0.63604541"
                           z3="5.51623"
                           zFract="0.24861784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63618"
                           xFract="0.63446055"
                           y3="0.61694"
                           yFract="0.13755262"
                           z3="5.54967"
                           zFract="0.25014207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94371"
                           xFract="0.63931878"
                           y3="2.84925"
                           yFract="0.63526728"
                           z3="5.68064"
                           zFract="0.24881615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17725"
                           xFract="0.27651593"
                           y3="1.30026"
                           yFract="0.28990529"
                           z3="7.66164"
                           zFract="0.35278913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49879"
                           xFract="0.28381172"
                           y3="3.53501"
                           yFract="0.78816397"
                           z3="7.67126"
                           zFract="0.34569711"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80759"
                           xFract="0.78528033"
                           y3="1.29807"
                           yFract="0.28941701"
                           z3="7.83916"
                           zFract="0.3535729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0778"
                           xFract="0.7856712"
                           y3="3.50564"
                           yFract="0.78161565"
                           z3="7.99346"
                           zFract="0.35349599"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.91965"
                           xFract="0.92681619"
                           y3="1.95948"
                           yFract="0.43688463"
                           z3="10.37279"
                           zFract="0.46871903"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35236"
                           xFract="0.95096307"
                           y3="4.23602"
                           yFract="0.94446079"
                           z3="8.81054"
                           zFract="0.38712341"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13614"
                           xFract="0.43991387"
                           y3="-0.24253"
                           yFract="-0.05407436"
                           z3="8.32118"
                           zFract="0.38658142"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4437"
                           xFract="0.43942581"
                           y3="2.03797"
                           yFract="0.45438472"
                           z3="8.48262"
                           zFract="0.38661159"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05172"
                           xFract="0.13291015"
                           y3="0.63404"
                           yFract="0.14136523"
                           z3="5.36174"
                           zFract="0.24871018"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32689"
                           xFract="0.13315486"
                           y3="2.85156"
                           yFract="0.63578232"
                           z3="5.51623"
                           zFract="0.2486113"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63809"
                           xFract="0.63506526"
                           y3="0.61482"
                           yFract="0.13707994"
                           z3="5.55058"
                           zFract="0.250183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94505"
                           xFract="0.63969557"
                           y3="2.84819"
                           yFract="0.63503095"
                           z3="5.6805"
                           zFract="0.24880746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17928"
                           xFract="0.277035"
                           y3="1.29912"
                           yFract="0.28965111"
                           z3="7.66301"
                           zFract="0.35284977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50066"
                           xFract="0.28434539"
                           y3="3.53346"
                           yFract="0.78781839"
                           z3="7.67204"
                           zFract="0.34573108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81072"
                           xFract="0.78620642"
                           y3="1.29518"
                           yFract="0.28877265"
                           z3="7.83753"
                           zFract="0.35349185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08076"
                           xFract="0.78647336"
                           y3="3.50357"
                           yFract="0.78115413"
                           z3="7.99332"
                           zFract="0.35348431"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.92362"
                           xFract="0.92781249"
                           y3="1.95742"
                           yFract="0.43642534"
                           z3="10.3730"
                           zFract="0.46872092"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35218"
                           xFract="0.95114151"
                           y3="4.2341"
                           yFract="0.94403271"
                           z3="8.81105"
                           zFract="0.38715118"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13966"
                           xFract="0.44095423"
                           y3="-0.24577"
                           yFract="-0.05479675"
                           z3="8.32326"
                           zFract="0.38667475"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44699"
                           xFract="0.4403684"
                           y3="2.03521"
                           yFract="0.45376935"
                           z3="8.48348"
                           zFract="0.38664725"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.0568"
                           xFract="0.13405663"
                           y3="0.63256"
                           yFract="0.14103525"
                           z3="5.36313"
                           zFract="0.24876353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33105"
                           xFract="0.13432784"
                           y3="2.84824"
                           yFract="0.63504209"
                           z3="5.51599"
                           zFract="0.24859352"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64134"
                           xFract="0.63613005"
                           y3="0.61089"
                           yFract="0.13620371"
                           z3="5.55094"
                           zFract="0.25019716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94797"
                           xFract="0.64040669"
                           y3="2.84687"
                           yFract="0.63473664"
                           z3="5.68016"
                           zFract="0.2487852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18439"
                           xFract="0.27848604"
                           y3="1.29495"
                           yFract="0.28872137"
                           z3="7.66781"
                           zFract="0.35306831"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50668"
                           xFract="0.2858302"
                           y3="3.53057"
                           yFract="0.78717403"
                           z3="7.67635"
                           zFract="0.34592175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81627"
                           xFract="0.78749153"
                           y3="1.29327"
                           yFract="0.2883468"
                           z3="7.83521"
                           zFract="0.35336963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08168"
                           xFract="0.78722874"
                           y3="3.49837"
                           yFract="0.77999474"
                           z3="7.99181"
                           zFract="0.35341914"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93158"
                           xFract="0.92992447"
                           y3="1.95226"
                           yFract="0.43527486"
                           z3="10.37208"
                           zFract="0.46866319"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3534"
                           xFract="0.95171056"
                           y3="4.2311"
                           yFract="0.94336383"
                           z3="8.81314"
                           zFract="0.38725121"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14438"
                           xFract="0.44247425"
                           y3="-0.25124"
                           yFract="-0.05601634"
                           z3="8.3280"
                           zFract="0.38689375"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45334"
                           xFract="0.44218689"
                           y3="2.02989"
                           yFract="0.45258321"
                           z3="8.48683"
                           zFract="0.38679576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05614"
                           xFract="0.13390793"
                           y3="0.63275"
                           yFract="0.14107761"
                           z3="5.36295"
                           zFract="0.24875663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33051"
                           xFract="0.13417568"
                           y3="2.84867"
                           yFract="0.63513797"
                           z3="5.51602"
                           zFract="0.24859578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64092"
                           xFract="0.63599221"
                           y3="0.6114"
                           yFract="0.13631742"
                           z3="5.55089"
                           zFract="0.25019517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94759"
                           xFract="0.64031434"
                           y3="2.84704"
                           yFract="0.63477454"
                           z3="5.6802"
                           zFract="0.2487879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18373"
                           xFract="0.27829736"
                           y3="1.2955"
                           yFract="0.288844"
                           z3="7.66719"
                           zFract="0.35304006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50589"
                           xFract="0.28563638"
                           y3="3.53094"
                           yFract="0.78725653"
                           z3="7.67579"
                           zFract="0.34589701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81555"
                           xFract="0.78732457"
                           y3="1.29352"
                           yFract="0.28840254"
                           z3="7.83551"
                           zFract="0.35338544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08156"
                           xFract="0.78713002"
                           y3="3.49905"
                           yFract="0.78014635"
                           z3="7.99201"
                           zFract="0.35342778"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93054"
                           xFract="0.929649"
                           y3="1.95293"
                           yFract="0.43542425"
                           z3="10.3722"
                           zFract="0.46867073"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35324"
                           xFract="0.95163631"
                           y3="4.23149"
                           yFract="0.94345079"
                           z3="8.81286"
                           zFract="0.38723782"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14377"
                           xFract="0.44227747"
                           y3="-0.25053"
                           yFract="-0.05585804"
                           z3="8.32738"
                           zFract="0.38686509"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45251"
                           xFract="0.44194979"
                           y3="2.03058"
                           yFract="0.45273705"
                           z3="8.48639"
                           zFract="0.38677626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05841"
                           xFract="0.13440232"
                           y3="0.63225"
                           yFract="0.14096613"
                           z3="5.36283"
                           zFract="0.24874526"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33178"
                           xFract="0.13466"
                           y3="2.84652"
                           yFract="0.6346586"
                           z3="5.51753"
                           zFract="0.2486669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64269"
                           xFract="0.63641104"
                           y3="0.61071"
                           yFract="0.13616358"
                           z3="5.54995"
                           zFract="0.25014689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9489"
                           xFract="0.64069422"
                           y3="2.8459"
                           yFract="0.63452037"
                           z3="5.67991"
                           zFract="0.24877235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18752"
                           xFract="0.27935994"
                           y3="1.29253"
                           yFract="0.28818181"
                           z3="7.67101"
                           zFract="0.3532142"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50601"
                           xFract="0.28584061"
                           y3="3.52931"
                           yFract="0.7868931"
                           z3="7.6791"
                           zFract="0.34605545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81666"
                           xFract="0.78774018"
                           y3="1.29171"
                           yFract="0.28799898"
                           z3="7.83585"
                           zFract="0.35340129"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08358"
                           xFract="0.78770269"
                           y3="3.49741"
                           yFract="0.7797807"
                           z3="7.99104"
                           zFract="0.35337896"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93451"
                           xFract="0.93074859"
                           y3="1.94994"
                           yFract="0.4347576"
                           z3="10.37194"
                           zFract="0.46865201"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35542"
                           xFract="0.95212774"
                           y3="4.23086"
                           yFract="0.94331032"
                           z3="8.81204"
                           zFract="0.38719392"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14422"
                           xFract="0.44248997"
                           y3="-0.25166"
                           yFract="-0.05610998"
                           z3="8.33059"
                           zFract="0.38701703"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45563"
                           xFract="0.442754"
                           y3="2.02877"
                           yFract="0.45233349"
                           z3="8.48891"
                           zFract="0.3868891"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05831"
                           xFract="0.13438077"
                           y3="0.63227"
                           yFract="0.14097059"
                           z3="5.36284"
                           zFract="0.24874598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33173"
                           xFract="0.13464033"
                           y3="2.84661"
                           yFract="0.63467867"
                           z3="5.51747"
                           zFract="0.24866406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64261"
                           xFract="0.63639224"
                           y3="0.61074"
                           yFract="0.13617027"
                           z3="5.54999"
                           zFract="0.25014896"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94885"
                           xFract="0.640679"
                           y3="2.84595"
                           yFract="0.63453152"
                           z3="5.67992"
                           zFract="0.24877289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18735"
                           xFract="0.27931263"
                           y3="1.29266"
                           yFract="0.28821079"
                           z3="7.67084"
                           zFract="0.35320645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50601"
                           xFract="0.28583283"
                           y3="3.52938"
                           yFract="0.78690871"
                           z3="7.67896"
                           zFract="0.34604873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81661"
                           xFract="0.78772274"
                           y3="1.29178"
                           yFract="0.28801459"
                           z3="7.83584"
                           zFract="0.35340085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08349"
                           xFract="0.78767751"
                           y3="3.49748"
                           yFract="0.7797963"
                           z3="7.99108"
                           zFract="0.35338099"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93434"
                           xFract="0.93070128"
                           y3="1.95007"
                           yFract="0.43478658"
                           z3="10.37195"
                           zFract="0.46865275"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35533"
                           xFract="0.952107"
                           y3="4.23089"
                           yFract="0.94331701"
                           z3="8.81207"
                           zFract="0.38719555"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1442"
                           xFract="0.44248055"
                           y3="-0.25161"
                           yFract="-0.05609883"
                           z3="8.33045"
                           zFract="0.38701041"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4555"
                           xFract="0.44271998"
                           y3="2.02885"
                           yFract="0.45235133"
                           z3="8.4888"
                           zFract="0.38688415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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="1.05865"
                           xFract="0.13458311"
                           y3="0.63104"
                           yFract="0.14069635"
                           z3="5.36336"
                           zFract="0.24877157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33204"
                           xFract="0.13474913"
                           y3="2.84617"
                           yFract="0.63458057"
                           z3="5.51935"
                           zFract="0.24875254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64359"
                           xFract="0.63656171"
                           y3="0.61092"
                           yFract="0.1362104"
                           z3="5.54948"
                           zFract="0.25012178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9487"
                           xFract="0.64067998"
                           y3="2.84568"
                           yFract="0.63447132"
                           z3="5.68099"
                           zFract="0.24882422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18765"
                           xFract="0.27948947"
                           y3="1.29159"
                           yFract="0.28797223"
                           z3="7.67188"
                           zFract="0.35325641"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50675"
                           xFract="0.28607141"
                           y3="3.52852"
                           yFract="0.78671697"
                           z3="7.67924"
                           zFract="0.34606123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81755"
                           xFract="0.78789892"
                           y3="1.29183"
                           yFract="0.28802574"
                           z3="7.83607"
                           zFract="0.35340889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0839"
                           xFract="0.78775234"
                           y3="3.49752"
                           yFract="0.77980522"
                           z3="7.99096"
                           zFract="0.35337408"/>
                     <atom elementType="I"
                           id="a17"
                           x3="5.93625"
                           xFract="0.9312438"
                           y3="1.94851"
                           yFract="0.43443877"
                           z3="10.37284"
                           zFract="0.46869181"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35618"
                           xFract="0.95228577"
                           y3="4.23076"
                           yFract="0.94328803"
                           z3="8.81125"
                           zFract="0.38715465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14417"
                           xFract="0.4425847"
                           y3="-0.2526"
                           yFract="-0.05631956"
                           z3="8.33185"
                           zFract="0.38707816"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45672"
                           xFract="0.44294807"
                           y3="2.02892"
                           yFract="0.45236694"
                           z3="8.49109"
                           zFract="0.38698849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
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                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu16I">
                     <atomArray count="3 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="20">-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="20">-0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="20">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.46765871</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-32.42541279</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-32.45357674</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.0963</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6092425E-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="1.05865"
                        xFract="0.13458311"
                        y3="0.63104"
                        yFract="0.14069635"
                        z3="5.36336"
                        zFract="0.24877157"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33204"
                        xFract="0.13474913"
                        y3="2.84617"
                        yFract="0.63458057"
                        z3="5.51935"
                        zFract="0.24875254"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64359"
                        xFract="0.63656171"
                        y3="0.61092"
                        yFract="0.1362104"
                        z3="5.54948"
                        zFract="0.25012178"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9487"
                        xFract="0.64067998"
                        y3="2.84568"
                        yFract="0.63447132"
                        z3="5.68099"
                        zFract="0.24882422"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18765"
                        xFract="0.27948947"
                        y3="1.29159"
                        yFract="0.28797223"
                        z3="7.67188"
                        zFract="0.35325641"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50675"
                        xFract="0.28607141"
                        y3="3.52852"
                        yFract="0.78671697"
                        z3="7.67924"
                        zFract="0.34606123"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81755"
                        xFract="0.78789892"
                        y3="1.29183"
                        yFract="0.28802574"
                        z3="7.83607"
                        zFract="0.35340889"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.0839"
                        xFract="0.78775234"
                        y3="3.49752"
                        yFract="0.77980522"
                        z3="7.99096"
                        zFract="0.35337408"/>
                  <atom elementType="I"
                        id="a17"
                        x3="5.93625"
                        xFract="0.9312438"
                        y3="1.94851"
                        yFract="0.43443877"
                        z3="10.37284"
                        zFract="0.46869181"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.35618"
                        xFract="0.95228577"
                        y3="4.23076"
                        yFract="0.94328803"
                        z3="8.81125"
                        zFract="0.38715465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14417"
                        xFract="0.4425847"
                        y3="-0.2526"
                        yFract="-0.05631956"
                        z3="8.33185"
                        zFract="0.38707816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.45672"
                        xFract="0.44294807"
                        y3="2.02892"
                        yFract="0.45236694"
                        z3="8.49109"
                        zFract="0.38698849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="H3Cu16I">
                  <atomArray count="3 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
