<?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">2025-08-29T13:52:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05788091"
                        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="10.1424113"
                        zFract="0.46014061"/>
                  <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"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.11840227"
                        xFract="0.95587501"
                        y3="2.04380899"
                        yFract="0.45568658"
                        z3="8.97568072"
                        zFract="0.40213156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4Cu16I">
                  <atomArray count="4 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="10.14241123"
                        zFract="0.46014061"/>
                  <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"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.11840226"
                        xFract="0.95587501"
                        y3="2.043809"
                        yFract="0.45568658"
                        z3="8.97568072"
                        zFract="0.40213156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 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 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="H4Cu16I">
                  <atomArray count="4 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">187.0000</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 4</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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-13.8972 -9.8241 -8.9185 -7.3142 -6.7686 -6.7473 -6.1581 -5.9074 -5.4813 -5.4157 -5.4122 -5.3710 -5.3624 -5.3591 -5.1829 -4.9833 -4.9826 -4.9700 -4.9336 -4.9323 -4.9039 -4.7286 -4.7252 -4.6489 -4.3030 -4.3011 -4.2620 -4.0452 -4.0115 -3.9666 -3.9652 -3.8837 -3.8769 -3.8744 -3.7734 -3.7643 -3.7624 -3.7361 -3.7340 -3.7335 -3.7259 -3.7251 -3.7018 -3.6986 -3.6475 -3.5622 -3.5609 -3.4797 -3.4787 -3.4380 -3.4373 -3.3971 -3.3393 -3.2120 -3.1552 -3.1494 -3.0307 -3.0206 -2.9462 -2.9442 -2.9199 -2.9008 -2.8999 -2.8626 -2.8066 -2.8022 -2.7702 -2.7685 -2.7340 -2.7127 -2.7011 -2.6312 -2.5984 -2.5866 -2.5852 -2.5573 -2.5456 -2.5348 -2.5304 -2.5068 -2.5003 -2.4981 -2.4457 -2.4174 -2.4166 -2.2605 -2.2601 -2.2543 -2.0791 -2.0756 -1.3486 -0.9532 -0.6914 -0.6851 -0.1412 0.1684 0.1884 0.3718 0.7325 0.7518 0.7622 1.6159 2.0584 2.1229 2.8502 3.0818 3.4349 3.5797 3.6159 3.7168 4.2677 4.5402 4.7707 4.8200 4.8423 5.6798 5.7286 5.8352 6.1024 6.2485 6.7598 6.8756 7.0600 7.1320 7.5327 7.7077 8.0562 8.1774 8.3724 8.3927 8.9587 9.5599 9.5910 9.7187 9.8733 10.0135 10.0337 10.1229 10.2413 10.3996 -13.8895 -9.6771 -8.7721 -7.1842 -6.8314 -6.7266 -6.1735 -5.7983 -5.5703 -5.4210 -5.3796 -5.3780 -5.3182 -5.3094 -5.1478 -4.9611 -4.9402 -4.9268 -4.9177 -4.8919 -4.8587 -4.6857 -4.6792 -4.6162 -4.3110 -4.3039 -4.2924 -4.0978 -4.0653 -3.9760 -3.9680 -3.8884 -3.8780 -3.8672 -3.8322 -3.8172 -3.7911 -3.7811 -3.7596 -3.7394 -3.7234 -3.7155 -3.6919 -3.6821 -3.6750 -3.6218 -3.6168 -3.5415 -3.4797 -3.4390 -3.4204 -3.4185 -3.3683 -3.3394 -3.1847 -3.1421 -3.1354 -3.1005 -3.0225 -3.0024 -2.9673 -2.9592 -2.9389 -2.9330 -2.8364 -2.8211 -2.8013 -2.7916 -2.7559 -2.7526 -2.7004 -2.6440 -2.6410 -2.6343 -2.6267 -2.6173 -2.6093 -2.5882 -2.5737 -2.5448 -2.5332 -2.5070 -2.4987 -2.4693 -2.4055 -2.3693 -2.3683 -2.3181 -2.2932 -1.9297 -1.6499 -1.1716 -0.8869 -0.7977 -0.6751 -0.2164 0.1629 0.4688 1.2903 1.3134 1.5465 1.7644 2.2976 2.5202 3.0796 3.2601 3.5285 3.7806 3.8941 3.9671 4.4149 4.6960 4.8136 4.8885 5.0544 5.7153 5.9818 6.0611 6.2018 6.4673 6.6488 6.8010 6.9520 7.1465 7.4862 7.7596 8.3471 8.6061 8.6816 8.7981 8.9602 9.1197 9.2459 9.4215 9.5595 9.8029 9.9417 10.1381 10.3104 10.4776 -13.8895 -9.6772 -8.7721 -7.1844 -6.8257 -6.7325 -6.1732 -5.7983 -5.5711 -5.4205 -5.3784 -5.3778 -5.3182 -5.3101 -5.1477 -4.9608 -4.9402 -4.9271 -4.9177 -4.8922 -4.8588 -4.6848 -4.6799 -4.6163 -4.3111 -4.3037 -4.2920 -4.0971 -4.0654 -3.9753 -3.9685 -3.8880 -3.8778 -3.8675 -3.8325 -3.8176 -3.7909 -3.7801 -3.7600 -3.7385 -3.7226 -3.7162 -3.6921 -3.6823 -3.6752 -3.6221 -3.6168 -3.5415 -3.4794 -3.4396 -3.4208 -3.4186 -3.3684 -3.3390 -3.1848 -3.1421 -3.1355 -3.0996 -3.0240 -3.0017 -2.9673 -2.9592 -2.9384 -2.9332 -2.8363 -2.8198 -2.8003 -2.7909 -2.7560 -2.7533 -2.7016 -2.6447 -2.6417 -2.6343 -2.6267 -2.6171 -2.6094 -2.5880 -2.5736 -2.5443 -2.5326 -2.5069 -2.4989 -2.4693 -2.4051 -2.3693 -2.3684 -2.3181 -2.2947 -1.9312 -1.6506 -1.1709 -0.8864 -0.7968 -0.6744 -0.2176 0.1622 0.4685 1.2903 1.3097 1.5464 1.7628 2.3108 2.5126 3.0790 3.2576 3.5316 3.7902 3.8874 3.9659 4.4179 4.6923 4.8152 4.8936 5.0468 5.7025 5.9952 6.0589 6.2075 6.4743 6.6514 6.7879 6.9650 7.1382 7.4813 7.7583 8.3439 8.6133 8.6670 8.7996 8.9616 9.1234 9.2477 9.4134 9.5747 9.8105 9.9225 10.1709 10.3025 10.4568 -13.8722 -9.2512 -8.3468 -7.1153 -6.8084 -6.6715 -6.2097 -6.0742 -5.5304 -5.4713 -5.3153 -5.2871 -5.1808 -5.1739 -5.0673 -4.8916 -4.8439 -4.8381 -4.7995 -4.7829 -4.7601 -4.5914 -4.5517 -4.5437 -4.3854 -4.3197 -4.3132 -4.1743 -4.1505 -4.1452 -4.0755 -3.9945 -3.9529 -3.9171 -3.8908 -3.8789 -3.8568 -3.8467 -3.8249 -3.7841 -3.7516 -3.7327 -3.7061 -3.6905 -3.6600 -3.6262 -3.5882 -3.5701 -3.5553 -3.5334 -3.5249 -3.4406 -3.3937 -3.3529 -3.3328 -3.3190 -3.3034 -3.1908 -3.1751 -3.0796 -3.0756 -3.0308 -3.0293 -3.0166 -3.0136 -2.9799 -2.9516 -2.9159 -2.9090 -2.8791 -2.8588 -2.8314 -2.7814 -2.7741 -2.7648 -2.7583 -2.7210 -2.6885 -2.6692 -2.6596 -2.6460 -2.5635 -2.5530 -2.5512 -2.5251 -2.5047 -2.4596 -2.4336 -2.4288 -1.8710 -1.7239 -1.6042 -1.0680 -0.8800 -0.6345 -0.0936 0.2347 0.4601 1.0020 1.9603 2.0821 2.3591 3.0067 3.1033 3.4699 3.7111 3.8763 4.2729 4.3313 4.6365 4.9806 5.1253 5.3869 5.4994 5.5688 5.9362 6.0955 6.2622 6.4445 6.7315 6.9683 7.3064 7.4794 7.5567 7.5904 7.8001 8.0596 8.4694 8.5520 8.8720 8.9586 9.0178 9.1612 9.2821 9.5416 9.7069 9.7761 9.8002 9.9723 10.1941 -13.8723 -9.2517 -8.3471 -7.1106 -6.8070 -6.6790 -6.2083 -6.0741 -5.5294 -5.4708 -5.3149 -5.2869 -5.1808 -5.1746 -5.0672 -4.8914 -4.8443 -4.8388 -4.7999 -4.7830 -4.7600 -4.5902 -4.5520 -4.5437 -4.3845 -4.3191 -4.3129 -4.1739 -4.1499 -4.1447 -4.0752 -3.9945 -3.9528 -3.9170 -3.8898 -3.8795 -3.8568 -3.8466 -3.8249 -3.7831 -3.7524 -3.7322 -3.7056 -3.6910 -3.6612 -3.6264 -3.5883 -3.5703 -3.5555 -3.5333 -3.5252 -3.4396 -3.3947 -3.3529 -3.3328 -3.3192 -3.3027 -3.1907 -3.1742 -3.0799 -3.0757 -3.0312 -3.0300 -3.0167 -3.0135 -2.9798 -2.9504 -2.9164 -2.9090 -2.8785 -2.8595 -2.8309 -2.7818 -2.7744 -2.7647 -2.7583 -2.7211 -2.6888 -2.6693 -2.6602 -2.6462 -2.5633 -2.5531 -2.5511 -2.5246 -2.5044 -2.4595 -2.4340 -2.4293 -1.8732 -1.7245 -1.6042 -1.0684 -0.8798 -0.6352 -0.0939 0.2353 0.4591 1.0012 1.9557 2.0849 2.3537 3.0137 3.0995 3.4693 3.7033 3.8878 4.2811 4.3362 4.6365 4.9834 5.1219 5.3854 5.5027 5.5626 5.9362 6.0897 6.2612 6.4342 6.7532 6.9753 7.2921 7.4766 7.5549 7.5994 7.7968 8.0600 8.4678 8.5450 8.8673 8.9589 9.0222 9.1555 9.2816 9.5589 9.7009 9.7823 9.8008 9.9816 10.1770 -13.8582 -8.6230 -7.7928 -7.5864 -6.8542 -6.6219 -6.2990 -6.2359 -5.8055 -5.2114 -5.2085 -5.1457 -5.0175 -5.0127 -4.9794 -4.8213 -4.8050 -4.7970 -4.7048 -4.6133 -4.6015 -4.5301 -4.4911 -4.4801 -4.3716 -4.3264 -4.3157 -4.2597 -4.2582 -4.2261 -4.1664 -4.1333 -4.1032 -4.0170 -4.0080 -3.9941 -3.9497 -3.9412 -3.9055 -3.8604 -3.8550 -3.7608 -3.7378 -3.7010 -3.6390 -3.6344 -3.5899 -3.5360 -3.5308 -3.5282 -3.4823 -3.4697 -3.4554 -3.4409 -3.3819 -3.3649 -3.3383 -3.3371 -3.3032 -3.2799 -3.2755 -3.1954 -3.1733 -3.1167 -3.1142 -3.0852 -3.0689 -3.0584 -3.0281 -3.0141 -2.9952 -2.9385 -2.9314 -2.9237 -2.8971 -2.8693 -2.8079 -2.7709 -2.7523 -2.7291 -2.7176 -2.6785 -2.5596 -2.5501 -2.5281 -2.5078 -2.4433 -2.4354 -2.4203 -2.1197 -1.6157 -1.3716 -1.0105 -0.8812 -0.6931 -0.1640 0.2757 0.6550 1.0215 1.9657 2.1673 2.3311 2.8837 3.9987 4.2116 4.2690 4.5846 4.7708 5.0601 5.2001 5.2244 5.4584 5.5546 5.9704 6.1480 6.2490 6.5087 6.5960 6.6265 7.0352 7.1201 7.2692 7.6128 7.7876 7.8595 7.8995 8.0294 8.2176 8.3518 8.5389 8.7557 8.9021 9.0174 9.1151 9.2418 9.5071 9.6309 9.8713 9.9232 9.9737 -13.8583 -8.6256 -7.7929 -7.5801 -6.8532 -6.6305 -6.2976 -6.2339 -5.8041 -5.2112 -5.2087 -5.1455 -5.0178 -5.0132 -4.9796 -4.8215 -4.8048 -4.7971 -4.7041 -4.6134 -4.6021 -4.5294 -4.4906 -4.4806 -4.3712 -4.3262 -4.3148 -4.2594 -4.2576 -4.2251 -4.1659 -4.1328 -4.1030 -4.0168 -4.0075 -3.9943 -3.9489 -3.9414 -3.9059 -3.8599 -3.8546 -3.7609 -3.7375 -3.7009 -3.6400 -3.6349 -3.5908 -3.5353 -3.5306 -3.5273 -3.4825 -3.4700 -3.4559 -3.4411 -3.3831 -3.3650 -3.3381 -3.3369 -3.3029 -3.2800 -3.2753 -3.1949 -3.1734 -3.1168 -3.1143 -3.0850 -3.0678 -3.0581 -3.0286 -3.0149 -2.9953 -2.9385 -2.9314 -2.9236 -2.8976 -2.8692 -2.8083 -2.7710 -2.7528 -2.7290 -2.7177 -2.6783 -2.5599 -2.5497 -2.5275 -2.5074 -2.4439 -2.4359 -2.4212 -2.1217 -1.6158 -1.3742 -1.0105 -0.8811 -0.6932 -0.1658 0.2768 0.6547 1.0215 1.9586 2.1672 2.3347 2.8778 4.0015 4.2152 4.2718 4.5814 4.7806 5.0636 5.2046 5.2242 5.4522 5.5587 5.9670 6.1512 6.2481 6.5041 6.6018 6.6245 7.0365 7.1226 7.2511 7.6229 7.7799 7.8683 7.9097 8.0304 8.2164 8.3441 8.5354 8.7704 8.8946 9.0239 9.1123 9.2341 9.4938 9.6226 9.8601 9.9287 9.9778 -13.8880 -9.6772 -8.7722 -7.1846 -6.8119 -6.7450 -6.1984 -5.7980 -5.5669 -5.4231 -5.3826 -5.3804 -5.3169 -5.3078 -5.1473 -4.9607 -4.9396 -4.9261 -4.9178 -4.8911 -4.8590 -4.6870 -4.6776 -4.6165 -4.3124 -4.3027 -4.2932 -4.0982 -4.0655 -3.9771 -3.9669 -3.8919 -3.8770 -3.8682 -3.8325 -3.8151 -3.7941 -3.7816 -3.7566 -3.7428 -3.7228 -3.7141 -3.6918 -3.6831 -3.6746 -3.6213 -3.6172 -3.5415 -3.4799 -3.4384 -3.4197 -3.4172 -3.3684 -3.3399 -3.1837 -3.1423 -3.1395 -3.0995 -3.0174 -3.0048 -2.9657 -2.9584 -2.9453 -2.9351 -2.8451 -2.8164 -2.7964 -2.7912 -2.7579 -2.7571 -2.7083 -2.6416 -2.6401 -2.6273 -2.6155 -2.6098 -2.5892 -2.5748 -2.5727 -2.5468 -2.5357 -2.5074 -2.4973 -2.4694 -2.4050 -2.3683 -2.3677 -2.3181 -2.2938 -1.9287 -1.6498 -1.1765 -0.8888 -0.7979 -0.6746 -0.2188 0.1716 0.4737 1.3082 1.3121 1.5248 1.8405 2.2641 2.5212 3.0880 3.2053 3.4163 3.7654 3.8536 4.0238 4.4071 4.7036 4.8273 4.8327 5.1074 5.8515 6.0724 6.1372 6.3134 6.3808 6.5266 6.8495 6.9630 7.2399 7.4847 7.6916 8.1907 8.3729 8.7607 8.8000 8.9109 9.1264 9.2532 9.4137 9.6547 9.8888 10.0356 10.0599 10.3277 10.4155 -13.8746 -9.3903 -8.4859 -6.9619 -6.9419 -6.7170 -6.2398 -5.6995 -5.6885 -5.5894 -5.3861 -5.3453 -5.1999 -5.1659 -5.0795 -4.9439 -4.8601 -4.8490 -4.8348 -4.8299 -4.7649 -4.6177 -4.5941 -4.5542 -4.3700 -4.3216 -4.3109 -4.1690 -4.1298 -4.0670 -4.0457 -3.9799 -3.9191 -3.9001 -3.8638 -3.8535 -3.8145 -3.8026 -3.7997 -3.7724 -3.7658 -3.7453 -3.7063 -3.6859 -3.6658 -3.6224 -3.6071 -3.5924 -3.5345 -3.5302 -3.4516 -3.4386 -3.3877 -3.3443 -3.3134 -3.3003 -3.2347 -3.2020 -3.1161 -3.0571 -3.0341 -3.0103 -2.9803 -2.9577 -2.9396 -2.9290 -2.9213 -2.9116 -2.8488 -2.8248 -2.7987 -2.7894 -2.7356 -2.7210 -2.7097 -2.6851 -2.6726 -2.6542 -2.6408 -2.6230 -2.6098 -2.5714 -2.5582 -2.5506 -2.4674 -2.4625 -2.4545 -2.3422 -2.2145 -1.9627 -1.8944 -1.8225 -1.0688 -0.8658 -0.4583 -0.0907 0.2684 0.8946 1.2831 1.5354 1.6542 2.0415 2.5365 3.3539 3.4214 3.4985 3.8316 4.0349 4.4434 4.5109 4.6635 4.9487 5.1541 5.2900 5.3950 5.8356 6.0190 6.3774 6.4774 6.6960 6.8455 6.9981 7.3983 7.4784 7.7054 7.8627 8.0259 8.3229 8.4648 8.5432 8.7935 8.8557 9.0575 9.3849 9.7564 9.8120 9.9453 10.2377 10.3970 10.4694 -13.8746 -9.3906 -8.4860 -6.9551 -6.9432 -6.7234 -6.2390 -5.7001 -5.6883 -5.5895 -5.3856 -5.3446 -5.1993 -5.1664 -5.0795 -4.9435 -4.8600 -4.8498 -4.8351 -4.8298 -4.7653 -4.6173 -4.5936 -4.5550 -4.3690 -4.3215 -4.3103 -4.1674 -4.1299 -4.0668 -4.0457 -3.9806 -3.9188 -3.9009 -3.8639 -3.8531 -3.8143 -3.8026 -3.7991 -3.7720 -3.7646 -3.7457 -3.7072 -3.6848 -3.6660 -3.6221 -3.6081 -3.5924 -3.5344 -3.5303 -3.4514 -3.4388 -3.3885 -3.3444 -3.3130 -3.3004 -3.2349 -3.2011 -3.1166 -3.0570 -3.0341 -3.0104 -2.9810 -2.9579 -2.9390 -2.9287 -2.9224 -2.9117 -2.8478 -2.8245 -2.7978 -2.7904 -2.7356 -2.7212 -2.7092 -2.6846 -2.6736 -2.6547 -2.6404 -2.6234 -2.6098 -2.5714 -2.5582 -2.5504 -2.4678 -2.4627 -2.4546 -2.3423 -2.2144 -1.9643 -1.8950 -1.8231 -1.0678 -0.8666 -0.4589 -0.0894 0.2698 0.8909 1.2808 1.5324 1.6520 2.0438 2.5426 3.3529 3.4192 3.4942 3.8436 4.0376 4.4409 4.5120 4.6621 4.9504 5.1589 5.2847 5.3927 5.8309 6.0173 6.3852 6.4763 6.6843 6.8644 6.9924 7.3970 7.4804 7.7108 7.8669 8.0214 8.2964 8.4540 8.5611 8.8018 8.8569 9.0604 9.3866 9.7559 9.8109 9.9384 10.2238 10.4179 10.4750 -13.8592 -8.8535 -7.9454 -7.3505 -6.7482 -6.4700 -6.3606 -6.2644 -5.7696 -5.5744 -5.2986 -5.2284 -5.0218 -4.9728 -4.9481 -4.8768 -4.7696 -4.7323 -4.6996 -4.6838 -4.6587 -4.5429 -4.5108 -4.4708 -4.3548 -4.3199 -4.3114 -4.2888 -4.2568 -4.1765 -4.1535 -4.1001 -4.0803 -4.0375 -4.0112 -3.9703 -3.9265 -3.9133 -3.8640 -3.8106 -3.7937 -3.7588 -3.7192 -3.7006 -3.6741 -3.6290 -3.5983 -3.5733 -3.5592 -3.5422 -3.5174 -3.4877 -3.4270 -3.4093 -3.3835 -3.3502 -3.3184 -3.2811 -3.2643 -3.2482 -3.2182 -3.1546 -3.0982 -3.0797 -3.0670 -3.0434 -3.0388 -3.0234 -2.9623 -2.9531 -2.9374 -2.9104 -2.8811 -2.8584 -2.8415 -2.8248 -2.7601 -2.7327 -2.7160 -2.6593 -2.6301 -2.6121 -2.5903 -2.5707 -2.5395 -2.4854 -2.4781 -2.4701 -2.4431 -2.1952 -1.8516 -1.6924 -1.3830 -0.9322 -0.2587 0.3682 0.4881 0.7106 1.3582 1.7616 2.1039 2.5971 2.7988 3.1080 3.8472 3.9536 4.0974 4.4761 4.8024 5.2620 5.4529 5.4833 5.5932 5.8243 5.9646 6.2651 6.4267 6.5437 6.6266 6.8043 7.0798 7.2310 7.5081 7.5674 7.6909 7.7866 7.9422 8.1344 8.2529 8.7856 8.9146 9.0469 9.1542 9.2558 9.4031 9.5789 9.7662 9.8445 10.0393 10.2253 -13.8593 -8.8547 -7.9462 -7.3433 -6.7568 -6.4689 -6.3602 -6.2629 -5.7698 -5.5730 -5.2987 -5.2286 -5.0217 -4.9730 -4.9480 -4.8763 -4.7704 -4.7322 -4.6999 -4.6845 -4.6587 -4.5417 -4.5102 -4.4710 -4.3544 -4.3190 -4.3109 -4.2883 -4.2565 -4.1760 -4.1535 -4.0997 -4.0808 -4.0377 -4.0114 -3.9701 -3.9258 -3.9134 -3.8636 -3.8103 -3.7930 -3.7585 -3.7192 -3.7007 -3.6745 -3.6290 -3.5979 -3.5733 -3.5591 -3.5416 -3.5171 -3.4883 -3.4276 -3.4098 -3.3839 -3.3506 -3.3184 -3.2811 -3.2642 -3.2487 -3.2176 -3.1544 -3.0983 -3.0800 -3.0670 -3.0440 -3.0378 -3.0241 -2.9625 -2.9518 -2.9385 -2.9104 -2.8805 -2.8586 -2.8416 -2.8251 -2.7608 -2.7333 -2.7160 -2.6593 -2.6299 -2.6122 -2.5901 -2.5702 -2.5396 -2.4859 -2.4784 -2.4705 -2.4437 -2.1957 -1.8520 -1.6920 -1.3862 -0.9311 -0.2596 0.3692 0.4875 0.7085 1.3594 1.7636 2.0940 2.5929 2.8051 3.1087 3.8447 3.9567 4.0995 4.4818 4.8115 5.2602 5.4497 5.4864 5.6026 5.8304 5.9378 6.2711 6.4311 6.5360 6.6380 6.7914 7.0790 7.2298 7.5181 7.5658 7.6869 7.7793 7.9441 8.1184 8.2864 8.7933 8.8968 9.0474 9.1571 9.2564 9.4019 9.5772 9.7702 9.8373 10.0349 10.2173 -13.8535 -8.3142 -7.8864 -7.2048 -7.1692 -6.7177 -6.2594 -6.0113 -5.9220 -5.7868 -5.2447 -5.0337 -4.9126 -4.8665 -4.8263 -4.8031 -4.7774 -4.7131 -4.6725 -4.5615 -4.5214 -4.4912 -4.4623 -4.4522 -4.4299 -4.3668 -4.3575 -4.2940 -4.2633 -4.2472 -4.2056 -4.1956 -4.1769 -4.0868 -4.0355 -4.0089 -3.9689 -3.9451 -3.9284 -3.9149 -3.8804 -3.7625 -3.7554 -3.7136 -3.7033 -3.6896 -3.6540 -3.6221 -3.5850 -3.5205 -3.5024 -3.4738 -3.4726 -3.4469 -3.4127 -3.3845 -3.3329 -3.3175 -3.2815 -3.2616 -3.2358 -3.2331 -3.1765 -3.1531 -3.1292 -3.1255 -3.0949 -3.0648 -2.9982 -2.9807 -2.9717 -2.9434 -2.9208 -2.8973 -2.8711 -2.8456 -2.8232 -2.7687 -2.7418 -2.7382 -2.7303 -2.6755 -2.6045 -2.5822 -2.5656 -2.5538 -2.4870 -2.4751 -2.2698 -2.2393 -2.0630 -1.8066 -0.9128 -0.7502 -0.6792 0.0942 0.5861 1.2551 1.5436 1.6774 2.0246 2.3479 3.4547 3.9563 4.0732 4.2298 4.3339 4.6623 4.8119 4.9678 5.1658 5.3832 5.4426 5.6917 6.1666 6.3635 6.4174 6.6315 6.9654 7.0801 7.2274 7.3647 7.5437 7.7194 7.9040 8.0194 8.2413 8.5008 8.6810 8.8524 8.9138 9.0868 9.1746 9.3382 9.4960 9.5677 9.8057 9.8365 9.9945 10.0710 -13.8536 -8.3204 -7.8779 -7.2046 -7.1676 -6.7247 -6.2577 -6.0092 -5.9219 -5.7870 -5.2455 -5.0331 -4.9131 -4.8666 -4.8260 -4.8035 -4.7782 -4.7125 -4.6720 -4.5606 -4.5217 -4.4921 -4.4631 -4.4520 -4.4291 -4.3659 -4.3568 -4.2936 -4.2628 -4.2467 -4.2051 -4.1947 -4.1770 -4.0867 -4.0359 -4.0086 -3.9691 -3.9456 -3.9274 -3.9140 -3.8808 -3.7624 -3.7551 -3.7135 -3.7031 -3.6889 -3.6532 -3.6242 -3.5853 -3.5205 -3.5024 -3.4740 -3.4727 -3.4471 -3.4121 -3.3857 -3.3327 -3.3178 -3.2821 -3.2610 -3.2362 -3.2326 -3.1768 -3.1532 -3.1288 -3.1250 -3.0952 -3.0651 -2.9963 -2.9800 -2.9730 -2.9444 -2.9205 -2.8966 -2.8719 -2.8450 -2.8243 -2.7693 -2.7417 -2.7383 -2.7304 -2.6754 -2.6047 -2.5818 -2.5651 -2.5538 -2.4876 -2.4757 -2.2713 -2.2391 -2.0641 -1.8066 -0.9118 -0.7550 -0.6777 0.0940 0.5865 1.2542 1.5485 1.6722 2.0241 2.3418 3.4598 3.9523 4.0735 4.2311 4.3358 4.6707 4.8042 4.9730 5.1690 5.3854 5.4399 5.6935 6.1685 6.3656 6.4367 6.6046 6.9720 7.0825 7.2164 7.3691 7.5387 7.7126 7.8976 8.0367 8.2566 8.5041 8.6789 8.8477 8.8974 9.0877 9.1685 9.3209 9.5060 9.5901 9.7962 9.8244 9.9995 10.0836 -13.8620 -8.8529 -7.9449 -7.3573 -6.7424 -6.4702 -6.3600 -6.2190 -5.7707 -5.5748 -5.2956 -5.2282 -5.0206 -4.9751 -4.9476 -4.8779 -4.7704 -4.7338 -4.7014 -4.6855 -4.6572 -4.5426 -4.5103 -4.4723 -4.3538 -4.3197 -4.3086 -4.2859 -4.2559 -4.1773 -4.1542 -4.0995 -4.0802 -4.0384 -4.0142 -3.9715 -3.9238 -3.9091 -3.8670 -3.8118 -3.7900 -3.7550 -3.7200 -3.6977 -3.6681 -3.6323 -3.5944 -3.5724 -3.5599 -3.5393 -3.5163 -3.4906 -3.4280 -3.4096 -3.3854 -3.3529 -3.3185 -3.2792 -3.2649 -3.2507 -3.2158 -3.1574 -3.0971 -3.0813 -3.0681 -3.0488 -3.0403 -3.0260 -2.9938 -2.9565 -2.9401 -2.9144 -2.8813 -2.8622 -2.8432 -2.8331 -2.7713 -2.7374 -2.7150 -2.6582 -2.6293 -2.6119 -2.5891 -2.5680 -2.5430 -2.4857 -2.4789 -2.4708 -2.4435 -2.1943 -1.8503 -1.6921 -1.3843 -0.9315 -0.2596 0.3695 0.4879 0.7046 1.3637 1.7661 2.1095 2.5730 2.8202 3.1388 3.8017 4.0366 4.2313 4.5179 4.7376 4.9566 5.3750 5.4692 5.5731 5.7180 6.0937 6.2353 6.3557 6.5371 6.7197 6.8851 7.0283 7.3014 7.5114 7.5705 7.6422 7.7181 7.8164 8.2659 8.4275 8.7581 8.8964 9.0849 9.2358 9.3301 9.4344 9.7177 9.7903 9.9939 10.0255 10.2132 -13.8620 -8.8536 -7.9455 -7.3532 -6.7471 -6.4702 -6.3592 -6.2183 -5.7708 -5.5732 -5.2967 -5.2285 -5.0206 -4.9751 -4.9476 -4.8776 -4.7711 -4.7336 -4.7011 -4.6856 -4.6577 -4.5417 -4.5102 -4.4721 -4.3538 -4.3188 -4.3089 -4.2862 -4.2557 -4.1764 -4.1542 -4.0991 -4.0807 -4.0381 -4.0142 -3.9712 -3.9238 -3.9094 -3.8663 -3.8115 -3.7902 -3.7551 -3.7199 -3.6979 -3.6694 -3.6321 -3.5943 -3.5726 -3.5597 -3.5392 -3.5164 -3.4904 -3.4281 -3.4100 -3.3854 -3.3528 -3.3183 -3.2793 -3.2648 -3.2506 -3.2157 -3.1578 -3.0971 -3.0810 -3.0681 -3.0489 -3.0394 -3.0258 -2.9939 -2.9571 -2.9401 -2.9150 -2.8815 -2.8617 -2.8436 -2.8312 -2.7728 -2.7369 -2.7150 -2.6584 -2.6295 -2.6121 -2.5889 -2.5680 -2.5426 -2.4863 -2.4790 -2.4711 -2.4440 -2.1942 -1.8505 -1.6928 -1.3852 -0.9306 -0.2610 0.3705 0.4880 0.7019 1.3659 1.7687 2.1036 2.5730 2.8129 3.1461 3.8018 4.0384 4.2315 4.5160 4.7445 4.9560 5.3755 5.4778 5.5710 5.7112 6.0897 6.2462 6.3507 6.5371 6.7101 6.8875 7.0380 7.3051 7.5158 7.5519 7.6329 7.7289 7.8165 8.2772 8.4255 8.7526 8.8876 9.0887 9.2255 9.3449 9.4367 9.7194 9.7816 10.0052 10.0163 10.2085 -13.8780 -9.3902 -8.4857 -6.9754 -6.9403 -6.7071 -6.1824 -5.7017 -5.6892 -5.5900 -5.3836 -5.3425 -5.1966 -5.1691 -5.0802 -4.9439 -4.8624 -4.8523 -4.8360 -4.8287 -4.7648 -4.6160 -4.5952 -4.5550 -4.3670 -4.3206 -4.3102 -4.1683 -4.1268 -4.0675 -4.0449 -3.9812 -3.9181 -3.9020 -3.8652 -3.8518 -3.8123 -3.8051 -3.7959 -3.7705 -3.7573 -3.7462 -3.7127 -3.6802 -3.6673 -3.6217 -3.6110 -3.5915 -3.5345 -3.5303 -3.4495 -3.4387 -3.3889 -3.3451 -3.3132 -3.3005 -3.2338 -3.1993 -3.1170 -3.0569 -3.0332 -3.0120 -2.9819 -2.9565 -2.9325 -2.9255 -2.9247 -2.9110 -2.8538 -2.8325 -2.8055 -2.7986 -2.7586 -2.7362 -2.7220 -2.7076 -2.6712 -2.6590 -2.6390 -2.6251 -2.6093 -2.5727 -2.5584 -2.5478 -2.4687 -2.4641 -2.4553 -2.3414 -2.2179 -1.9643 -1.8946 -1.8193 -1.0706 -0.8631 -0.4591 -0.0841 0.2682 0.8688 1.2767 1.5219 1.7010 1.9207 2.6145 3.3728 3.3892 3.7925 3.8581 4.0553 4.3862 4.4638 4.6832 4.9816 5.0611 5.2840 5.3512 5.5099 5.9596 6.2566 6.4525 6.6531 6.8710 7.1572 7.3843 7.4348 7.7376 8.0101 8.2912 8.3808 8.4057 8.5838 8.7793 8.8491 8.9809 9.4455 9.6784 9.8925 9.9792 10.1403 10.4257 10.5126 -13.8673 -9.2520 -8.3474 -7.0987 -6.8055 -6.6897 -6.2894 -6.0725 -5.5315 -5.4723 -5.3163 -5.2886 -5.1793 -5.1723 -5.0657 -4.8912 -4.8421 -4.8351 -4.7992 -4.7823 -4.7604 -4.5919 -4.5495 -4.5447 -4.3881 -4.3211 -4.3137 -4.1766 -4.1505 -4.1450 -4.0761 -3.9949 -3.9559 -3.9196 -3.8953 -3.8791 -3.8570 -3.8476 -3.8236 -3.7855 -3.7496 -3.7354 -3.7038 -3.6919 -3.6560 -3.6252 -3.5884 -3.5698 -3.5558 -3.5345 -3.5242 -3.4434 -3.3929 -3.3503 -3.3328 -3.3185 -3.3077 -3.1890 -3.1820 -3.0777 -3.0749 -3.0326 -3.0291 -3.0161 -3.0120 -2.9794 -2.9444 -2.9120 -2.9096 -2.8644 -2.8598 -2.8259 -2.7781 -2.7666 -2.7606 -2.7205 -2.6984 -2.6698 -2.6689 -2.6574 -2.6361 -2.5645 -2.5518 -2.5513 -2.5277 -2.5149 -2.4601 -2.4324 -2.4255 -1.8714 -1.7220 -1.6016 -1.0688 -0.8784 -0.6307 -0.0905 0.2393 0.4645 0.9953 2.0254 2.0732 2.3832 2.9914 3.1089 3.4022 3.5679 3.7828 4.2765 4.3026 4.6841 5.0185 5.1258 5.4232 5.4505 5.7718 5.9903 6.1116 6.4392 6.5766 6.9230 7.0278 7.2310 7.3799 7.5543 7.6041 7.6722 8.0210 8.3049 8.5856 8.6074 8.9187 9.0471 9.0630 9.3644 9.4850 9.6099 9.8014 9.8111 9.8516 10.2117 -13.8557 -8.8547 -7.9467 -7.3373 -6.7596 -6.4725 -6.3605 -6.3155 -5.7707 -5.5762 -5.2957 -5.2266 -5.0205 -4.9724 -4.9476 -4.8785 -4.7663 -4.7317 -4.6998 -4.6841 -4.6576 -4.5430 -4.5113 -4.4700 -4.3564 -4.3228 -4.3115 -4.2881 -4.2581 -4.1771 -4.1542 -4.1008 -4.0798 -4.0377 -4.0149 -3.9739 -3.9275 -3.9109 -3.8654 -3.8117 -3.7960 -3.7569 -3.7197 -3.6977 -3.6707 -3.6312 -3.5956 -3.5734 -3.5609 -3.5436 -3.5189 -3.4865 -3.4271 -3.4094 -3.3840 -3.3492 -3.3180 -3.2811 -3.2643 -3.2488 -3.2199 -3.1551 -3.0965 -3.0800 -3.0680 -3.0514 -3.0357 -3.0185 -2.9562 -2.9450 -2.9189 -2.8953 -2.8802 -2.8592 -2.8378 -2.8052 -2.7492 -2.7282 -2.7156 -2.6595 -2.6301 -2.6117 -2.5910 -2.5716 -2.5412 -2.4855 -2.4791 -2.4676 -2.4463 -2.1923 -1.8495 -1.6927 -1.3813 -0.9299 -0.2572 0.3733 0.4891 0.7069 1.3606 1.7568 2.0939 2.5960 2.8114 3.1160 3.8254 3.9270 4.0880 4.4824 4.7836 5.3308 5.4092 5.4973 5.5915 5.8846 6.1002 6.2506 6.3935 6.5396 6.6404 6.7994 7.1349 7.2808 7.4953 7.5219 7.6522 7.7841 8.0344 8.1657 8.3028 8.5471 8.8306 9.0292 9.0818 9.1632 9.4931 9.5854 9.7998 9.9125 10.0885 10.2118 -13.8558 -8.8553 -7.9469 -7.3343 -6.7633 -6.4717 -6.3609 -6.3148 -5.7708 -5.5765 -5.2947 -5.2265 -5.0204 -4.9727 -4.9475 -4.8782 -4.7665 -4.7318 -4.7003 -4.6847 -4.6572 -4.5426 -4.5109 -4.4703 -4.3561 -4.3228 -4.3107 -4.2873 -4.2579 -4.1775 -4.1543 -4.1008 -4.0798 -4.0382 -4.0150 -3.9740 -3.9272 -3.9103 -3.8657 -3.8113 -3.7956 -3.7566 -3.7199 -3.6976 -3.6696 -3.6315 -3.5954 -3.5731 -3.5610 -3.5430 -3.5188 -3.4872 -3.4277 -3.4095 -3.3844 -3.3498 -3.3182 -3.2810 -3.2642 -3.2494 -3.2193 -3.1545 -3.0967 -3.0806 -3.0681 -3.0513 -3.0361 -3.0188 -2.9565 -2.9444 -2.9187 -2.8959 -2.8802 -2.8584 -2.8384 -2.8045 -2.7500 -2.7284 -2.7160 -2.6594 -2.6299 -2.6115 -2.5908 -2.5711 -2.5417 -2.4855 -2.4794 -2.4677 -2.4464 -2.1929 -1.8497 -1.6914 -1.3836 -0.9299 -0.2564 0.3732 0.4883 0.7075 1.3586 1.7546 2.0947 2.5920 2.8196 3.1129 3.8273 3.9223 4.0910 4.4875 4.7822 5.3315 5.4190 5.4968 5.5898 5.8839 6.1019 6.2480 6.3969 6.5216 6.6368 6.7962 7.1489 7.2788 7.4951 7.5220 7.6474 7.7911 8.0277 8.1683 8.3101 8.5451 8.8270 9.0297 9.0863 9.1726 9.4828 9.5915 9.7882 9.9120 10.0929 10.2113 -13.8487 -8.2807 -7.6740 -7.3481 -6.9548 -6.5202 -6.4795 -6.3099 -6.0225 -5.6324 -5.5331 -5.0024 -4.8680 -4.8249 -4.7666 -4.7339 -4.7015 -4.6143 -4.6037 -4.5896 -4.5758 -4.4584 -4.4492 -4.4369 -4.4034 -4.3783 -4.3686 -4.3458 -4.2813 -4.2659 -4.2561 -4.2241 -4.2166 -4.1012 -4.0751 -4.0601 -4.0112 -3.9700 -3.9648 -3.8730 -3.8191 -3.8101 -3.8029 -3.7463 -3.7428 -3.7199 -3.6828 -3.6523 -3.5861 -3.5596 -3.5470 -3.4839 -3.4634 -3.4501 -3.4102 -3.3739 -3.3217 -3.3156 -3.2824 -3.2417 -3.2366 -3.2187 -3.1543 -3.1357 -3.1177 -3.1036 -2.9936 -2.9734 -2.9534 -2.9509 -2.9434 -2.9168 -2.8962 -2.8793 -2.8672 -2.8452 -2.8244 -2.7725 -2.7306 -2.7029 -2.6511 -2.6197 -2.6073 -2.6007 -2.5840 -2.5742 -2.5707 -2.5278 -2.4175 -2.4027 -2.2041 -1.7804 -1.6530 -0.7540 -0.0543 0.0748 1.0325 1.5941 1.9379 2.1221 2.4241 2.5603 2.8682 3.1584 3.4781 4.1086 4.4844 4.5700 4.6831 5.0131 5.1191 5.2060 5.4423 5.7023 5.7953 6.1425 6.3086 6.6059 6.7436 6.9100 7.2147 7.5532 7.7088 7.8418 7.9775 8.3411 8.4115 8.7128 8.7747 8.8765 8.9972 9.2007 9.4730 9.4968 9.6898 9.8065 10.1516 10.2316 10.4343 10.5146 -13.8487 -8.2834 -7.6678 -7.3501 -6.9565 -6.5204 -6.4806 -6.3093 -6.0212 -5.6331 -5.5328 -5.0021 -4.8684 -4.8242 -4.7670 -4.7338 -4.7016 -4.6143 -4.6042 -4.5898 -4.5755 -4.4579 -4.4493 -4.4365 -4.4040 -4.3778 -4.3679 -4.3457 -4.2812 -4.2658 -4.2558 -4.2240 -4.2164 -4.1011 -4.0751 -4.0602 -4.0115 -3.9696 -3.9645 -3.8729 -3.8193 -3.8098 -3.8028 -3.7463 -3.7426 -3.7195 -3.6825 -3.6525 -3.5865 -3.5591 -3.5469 -3.4838 -3.4635 -3.4501 -3.4100 -3.3752 -3.3212 -3.3157 -3.2825 -3.2414 -3.2370 -3.2189 -3.1538 -3.1358 -3.1183 -3.1038 -2.9933 -2.9733 -2.9536 -2.9508 -2.9433 -2.9170 -2.8968 -2.8779 -2.8670 -2.8457 -2.8233 -2.7755 -2.7305 -2.7027 -2.6510 -2.6195 -2.6070 -2.6005 -2.5846 -2.5743 -2.5704 -2.5280 -2.4176 -2.4024 -2.2050 -1.7816 -1.6512 -0.7567 -0.0499 0.0720 1.0316 1.5948 1.9376 2.1173 2.4219 2.5650 2.8716 3.1569 3.4753 4.1092 4.4847 4.5680 4.6882 5.0096 5.1211 5.2107 5.4437 5.7162 5.7801 6.1572 6.3029 6.5952 6.7447 6.8926 7.2337 7.5467 7.6946 7.8504 7.9796 8.3512 8.4182 8.7100 8.7865 8.8776 8.9812 9.1795 9.4815 9.4976 9.6861 9.8198 10.1588 10.2342 10.4348 10.5076 -13.8515 -8.2767 -7.6863 -7.3448 -6.9508 -6.5220 -6.4763 -6.2637 -6.0238 -5.6317 -5.5339 -5.0033 -4.8681 -4.8252 -4.7695 -4.7328 -4.7013 -4.6175 -4.6077 -4.5900 -4.5744 -4.4566 -4.4482 -4.4370 -4.4061 -4.3773 -4.3655 -4.3449 -4.2789 -4.2649 -4.2539 -4.2247 -4.2148 -4.1011 -4.0746 -4.0605 -4.0112 -3.9679 -3.9645 -3.8731 -3.8188 -3.8076 -3.8025 -3.7457 -3.7427 -3.7184 -3.6821 -3.6484 -3.5925 -3.5558 -3.5469 -3.4815 -3.4645 -3.4501 -3.4109 -3.3778 -3.3200 -3.3166 -3.2845 -3.2390 -3.2389 -3.2208 -3.1512 -3.1367 -3.1193 -3.1033 -3.0365 -2.9917 -2.9538 -2.9470 -2.9457 -2.9264 -2.9077 -2.8755 -2.8652 -2.8470 -2.8224 -2.7720 -2.7309 -2.7006 -2.6511 -2.6188 -2.6057 -2.6008 -2.5848 -2.5763 -2.5684 -2.5300 -2.4178 -2.4022 -2.2058 -1.7794 -1.6522 -0.7573 -0.0579 0.0772 1.0375 1.5899 1.9425 2.1542 2.4080 2.6018 2.8406 3.1698 3.4760 4.1144 4.4209 4.7038 4.7150 4.7780 5.1035 5.2101 5.4685 5.5101 5.8800 6.0898 6.2193 6.7619 6.8211 6.9829 7.3035 7.4250 7.6287 7.9034 7.9353 8.2089 8.5159 8.7027 8.7505 8.9185 9.0933 9.2462 9.4606 9.6013 9.8335 9.8627 10.0779 10.2255 10.4455 10.5643 -13.8504 -8.6287 -7.7906 -7.5692 -6.8519 -6.6398 -6.3724 -6.2844 -5.8056 -5.2110 -5.2087 -5.1433 -5.0137 -5.0111 -4.9770 -4.8197 -4.8066 -4.7961 -4.7028 -4.6129 -4.5995 -4.5311 -4.4911 -4.4776 -4.3751 -4.3293 -4.3184 -4.2608 -4.2586 -4.2274 -4.1691 -4.1353 -4.1056 -4.0178 -4.0125 -3.9976 -3.9495 -3.9427 -3.9075 -3.8609 -3.8550 -3.7600 -3.7425 -3.6996 -3.6394 -3.6333 -3.5851 -3.5403 -3.5321 -3.5302 -3.4813 -3.4699 -3.4530 -3.4396 -3.3821 -3.3650 -3.3395 -3.3359 -3.3042 -3.2800 -3.2778 -3.1965 -3.1720 -3.1197 -3.1072 -3.0859 -3.0585 -3.0436 -3.0206 -3.0117 -2.9384 -2.9339 -2.9243 -2.9215 -2.8699 -2.8668 -2.8070 -2.7698 -2.7277 -2.7180 -2.6979 -2.6740 -2.5603 -2.5514 -2.5296 -2.5101 -2.4463 -2.4339 -2.4186 -2.1215 -1.6126 -1.3685 -1.0074 -0.8796 -0.6874 -0.1631 0.2789 0.6532 1.0261 1.9209 2.1833 2.3057 2.9078 3.9552 4.2069 4.2794 4.5619 4.6869 5.1643 5.1898 5.2369 5.4648 5.9597 5.9742 6.0962 6.3282 6.4665 6.5969 6.8966 6.9552 7.0511 7.2886 7.4651 7.8030 7.8445 8.0363 8.1050 8.1459 8.2395 8.3993 8.6020 8.8233 9.0954 9.1106 9.2266 9.2812 9.5833 9.7578 9.8535 9.9810 -13.8473 -8.3290 -7.8614 -7.2060 -7.1637 -6.7341 -6.3596 -6.0080 -5.9229 -5.7867 -5.2420 -5.0313 -4.9104 -4.8640 -4.8281 -4.8021 -4.7726 -4.7159 -4.6694 -4.5623 -4.5228 -4.4871 -4.4593 -4.4551 -4.4307 -4.3685 -4.3608 -4.2975 -4.2656 -4.2487 -4.2058 -4.1984 -4.1781 -4.0886 -4.0381 -4.0088 -3.9707 -3.9444 -3.9296 -3.9181 -3.8806 -3.7629 -3.7582 -3.7138 -3.7042 -3.6920 -3.6553 -3.6193 -3.5818 -3.5208 -3.5033 -3.4737 -3.4722 -3.4460 -3.4142 -3.3842 -3.3287 -3.3169 -3.2788 -3.2661 -3.2363 -3.2328 -3.1750 -3.1539 -3.1322 -3.1266 -3.0916 -3.0243 -2.9869 -2.9755 -2.9523 -2.9207 -2.9035 -2.8825 -2.8685 -2.8274 -2.8161 -2.7708 -2.7413 -2.7399 -2.7308 -2.6773 -2.6033 -2.5837 -2.5674 -2.5552 -2.4854 -2.4719 -2.2767 -2.2315 -2.0633 -1.8049 -0.9103 -0.7576 -0.6664 0.0952 0.5890 1.2494 1.5457 1.6638 1.9973 2.3254 3.4456 3.9727 4.0746 4.3100 4.3469 4.6495 4.8532 4.9827 5.1512 5.2398 5.6432 5.8480 6.2949 6.3391 6.4818 6.6226 6.8122 7.0490 7.1442 7.3465 7.5301 7.7271 7.8414 8.0813 8.3371 8.3968 8.6122 8.7463 8.9323 9.1398 9.2757 9.3371 9.4895 9.5515 9.6756 9.8372 9.9802 10.1569</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00076 0.92628 0.04204 0.03138 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01828 0.72892 0.36381 0.01630 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01843 0.72704 0.36028 0.01526 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03524 0.70290 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03526 0.70218 -0.02244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00044 1.01154 0.70753 0.04505 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00041 1.01149 0.70719 0.04512 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01723 0.73595 0.36470 0.01557 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03529 0.64729 -0.01223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03523 0.65063 -0.01234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00033 0.87502 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00030 0.87212 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.81831 0.18914 0.02222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.81499 0.20495 0.01990 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00032 0.87333 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 0.87081 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03537 0.63664 -0.01237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03529 0.69714 -0.02497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00034 0.86889 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00033 0.86878 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.20152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00047 1.00874 0.70142 0.03510 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.81020 0.21344 0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-13.8972 -9.8241 -8.9185 -7.3142 -6.7686 -6.7473 -6.1581 -5.9074 -5.4813 -5.4157 -5.4122 -5.3710 -5.3624 -5.3591 -5.1829 -4.9833 -4.9826 -4.9700 -4.9336 -4.9323 -4.9039 -4.7286 -4.7252 -4.6489 -4.3030 -4.3011 -4.2620 -4.0452 -4.0115 -3.9666 -3.9652 -3.8837 -3.8769 -3.8744 -3.7734 -3.7643 -3.7624 -3.7361 -3.7340 -3.7335 -3.7259 -3.7251 -3.7018 -3.6986 -3.6475 -3.5622 -3.5609 -3.4797 -3.4787 -3.4380 -3.4373 -3.3971 -3.3393 -3.2120 -3.1552 -3.1494 -3.0307 -3.0206 -2.9462 -2.9442 -2.9199 -2.9008 -2.8999 -2.8626 -2.8066 -2.8022 -2.7702 -2.7685 -2.7340 -2.7127 -2.7011 -2.6312 -2.5984 -2.5866 -2.5852 -2.5573 -2.5456 -2.5348 -2.5304 -2.5068 -2.5003 -2.4981 -2.4457 -2.4174 -2.4166 -2.2605 -2.2601 -2.2543 -2.0791 -2.0756 -1.3486 -0.9532 -0.6914 -0.6851 -0.1412 0.1684 0.1884 0.3718 0.7325 0.7518 0.7622 1.6159 2.0584 2.1229 2.8502 3.0818 3.4349 3.5797 3.6159 3.7168 4.2677 4.5402 4.7707 4.8200 4.8423 5.6798 5.7286 5.8352 6.1024 6.2485 6.7598 6.8756 7.0600 7.1320 7.5327 7.7077 8.0562 8.1774 8.3724 8.3927 8.9587 9.5599 9.5910 9.7187 9.8733 10.0135 10.0337 10.1229 10.2413 10.3996 -13.8895 -9.6771 -8.7721 -7.1842 -6.8314 -6.7266 -6.1735 -5.7983 -5.5703 -5.4210 -5.3796 -5.3780 -5.3182 -5.3094 -5.1478 -4.9611 -4.9402 -4.9268 -4.9177 -4.8919 -4.8587 -4.6857 -4.6792 -4.6162 -4.3110 -4.3039 -4.2924 -4.0978 -4.0653 -3.9760 -3.9680 -3.8884 -3.8780 -3.8672 -3.8322 -3.8172 -3.7911 -3.7811 -3.7596 -3.7394 -3.7234 -3.7155 -3.6919 -3.6821 -3.6750 -3.6218 -3.6168 -3.5415 -3.4797 -3.4390 -3.4204 -3.4185 -3.3683 -3.3394 -3.1847 -3.1421 -3.1354 -3.1005 -3.0225 -3.0024 -2.9673 -2.9592 -2.9389 -2.9330 -2.8364 -2.8211 -2.8013 -2.7916 -2.7559 -2.7526 -2.7004 -2.6440 -2.6410 -2.6343 -2.6267 -2.6173 -2.6093 -2.5882 -2.5737 -2.5448 -2.5332 -2.5070 -2.4987 -2.4693 -2.4055 -2.3693 -2.3683 -2.3181 -2.2932 -1.9297 -1.6499 -1.1716 -0.8869 -0.7977 -0.6751 -0.2164 0.1629 0.4688 1.2903 1.3134 1.5465 1.7644 2.2976 2.5202 3.0796 3.2601 3.5285 3.7806 3.8941 3.9671 4.4149 4.6960 4.8136 4.8885 5.0544 5.7153 5.9818 6.0611 6.2018 6.4673 6.6488 6.8010 6.9520 7.1465 7.4862 7.7596 8.3471 8.6061 8.6816 8.7981 8.9602 9.1197 9.2459 9.4215 9.5595 9.8029 9.9417 10.1381 10.3104 10.4776 -13.8895 -9.6772 -8.7721 -7.1844 -6.8257 -6.7325 -6.1732 -5.7983 -5.5711 -5.4205 -5.3784 -5.3778 -5.3182 -5.3101 -5.1477 -4.9608 -4.9402 -4.9271 -4.9177 -4.8922 -4.8588 -4.6848 -4.6799 -4.6163 -4.3111 -4.3037 -4.2920 -4.0971 -4.0654 -3.9753 -3.9685 -3.8880 -3.8778 -3.8675 -3.8325 -3.8176 -3.7909 -3.7801 -3.7600 -3.7385 -3.7226 -3.7162 -3.6921 -3.6823 -3.6752 -3.6221 -3.6168 -3.5415 -3.4794 -3.4396 -3.4208 -3.4186 -3.3684 -3.3390 -3.1848 -3.1421 -3.1355 -3.0996 -3.0240 -3.0017 -2.9673 -2.9592 -2.9384 -2.9332 -2.8363 -2.8198 -2.8003 -2.7909 -2.7560 -2.7533 -2.7016 -2.6447 -2.6417 -2.6343 -2.6267 -2.6171 -2.6094 -2.5880 -2.5736 -2.5443 -2.5326 -2.5069 -2.4989 -2.4693 -2.4051 -2.3693 -2.3684 -2.3181 -2.2947 -1.9312 -1.6506 -1.1709 -0.8864 -0.7968 -0.6744 -0.2176 0.1622 0.4685 1.2903 1.3097 1.5464 1.7628 2.3108 2.5126 3.0790 3.2576 3.5316 3.7902 3.8874 3.9659 4.4179 4.6923 4.8152 4.8936 5.0468 5.7025 5.9952 6.0589 6.2075 6.4743 6.6514 6.7879 6.9650 7.1382 7.4813 7.7583 8.3439 8.6133 8.6670 8.7996 8.9616 9.1234 9.2477 9.4134 9.5747 9.8105 9.9225 10.1709 10.3025 10.4568 -13.8722 -9.2512 -8.3468 -7.1153 -6.8084 -6.6715 -6.2097 -6.0742 -5.5304 -5.4713 -5.3153 -5.2871 -5.1808 -5.1739 -5.0673 -4.8916 -4.8439 -4.8381 -4.7995 -4.7829 -4.7601 -4.5914 -4.5517 -4.5437 -4.3854 -4.3197 -4.3132 -4.1743 -4.1505 -4.1452 -4.0755 -3.9945 -3.9529 -3.9171 -3.8908 -3.8789 -3.8568 -3.8467 -3.8249 -3.7841 -3.7516 -3.7327 -3.7061 -3.6905 -3.6600 -3.6262 -3.5882 -3.5701 -3.5553 -3.5334 -3.5249 -3.4406 -3.3937 -3.3529 -3.3328 -3.3190 -3.3034 -3.1908 -3.1751 -3.0796 -3.0756 -3.0308 -3.0293 -3.0166 -3.0136 -2.9799 -2.9516 -2.9159 -2.9090 -2.8791 -2.8588 -2.8314 -2.7814 -2.7741 -2.7648 -2.7583 -2.7210 -2.6885 -2.6692 -2.6596 -2.6460 -2.5635 -2.5530 -2.5512 -2.5251 -2.5047 -2.4596 -2.4336 -2.4288 -1.8710 -1.7239 -1.6042 -1.0680 -0.8800 -0.6345 -0.0936 0.2347 0.4601 1.0020 1.9603 2.0821 2.3591 3.0067 3.1033 3.4699 3.7111 3.8763 4.2729 4.3313 4.6365 4.9806 5.1253 5.3869 5.4994 5.5688 5.9362 6.0955 6.2622 6.4445 6.7315 6.9683 7.3064 7.4794 7.5567 7.5904 7.8001 8.0596 8.4694 8.5520 8.8720 8.9586 9.0178 9.1612 9.2821 9.5416 9.7069 9.7761 9.8002 9.9723 10.1941 -13.8723 -9.2517 -8.3471 -7.1106 -6.8070 -6.6790 -6.2083 -6.0741 -5.5294 -5.4708 -5.3149 -5.2869 -5.1808 -5.1746 -5.0672 -4.8914 -4.8443 -4.8388 -4.7999 -4.7830 -4.7600 -4.5902 -4.5520 -4.5437 -4.3845 -4.3191 -4.3129 -4.1739 -4.1499 -4.1447 -4.0752 -3.9945 -3.9528 -3.9170 -3.8898 -3.8795 -3.8568 -3.8466 -3.8249 -3.7831 -3.7524 -3.7322 -3.7056 -3.6910 -3.6612 -3.6264 -3.5883 -3.5703 -3.5555 -3.5333 -3.5252 -3.4396 -3.3947 -3.3529 -3.3328 -3.3192 -3.3027 -3.1907 -3.1742 -3.0799 -3.0757 -3.0312 -3.0300 -3.0167 -3.0135 -2.9798 -2.9504 -2.9164 -2.9090 -2.8785 -2.8595 -2.8309 -2.7818 -2.7744 -2.7647 -2.7583 -2.7211 -2.6888 -2.6693 -2.6602 -2.6462 -2.5633 -2.5531 -2.5511 -2.5246 -2.5044 -2.4595 -2.4340 -2.4293 -1.8732 -1.7245 -1.6042 -1.0684 -0.8798 -0.6352 -0.0939 0.2353 0.4591 1.0012 1.9557 2.0849 2.3537 3.0137 3.0995 3.4693 3.7033 3.8878 4.2811 4.3362 4.6365 4.9834 5.1219 5.3854 5.5027 5.5626 5.9362 6.0897 6.2612 6.4342 6.7532 6.9753 7.2921 7.4766 7.5549 7.5994 7.7968 8.0600 8.4678 8.5450 8.8673 8.9589 9.0222 9.1555 9.2816 9.5589 9.7009 9.7823 9.8008 9.9816 10.1770 -13.8582 -8.6230 -7.7928 -7.5864 -6.8542 -6.6219 -6.2990 -6.2359 -5.8055 -5.2114 -5.2085 -5.1457 -5.0175 -5.0127 -4.9794 -4.8213 -4.8050 -4.7970 -4.7048 -4.6133 -4.6015 -4.5301 -4.4911 -4.4801 -4.3716 -4.3264 -4.3157 -4.2597 -4.2582 -4.2261 -4.1664 -4.1333 -4.1032 -4.0170 -4.0080 -3.9941 -3.9497 -3.9412 -3.9055 -3.8604 -3.8550 -3.7608 -3.7378 -3.7010 -3.6390 -3.6344 -3.5899 -3.5360 -3.5308 -3.5282 -3.4823 -3.4697 -3.4554 -3.4409 -3.3819 -3.3649 -3.3383 -3.3371 -3.3032 -3.2799 -3.2755 -3.1954 -3.1733 -3.1167 -3.1142 -3.0852 -3.0689 -3.0584 -3.0281 -3.0141 -2.9952 -2.9385 -2.9314 -2.9237 -2.8971 -2.8693 -2.8079 -2.7709 -2.7523 -2.7291 -2.7176 -2.6785 -2.5596 -2.5501 -2.5281 -2.5078 -2.4433 -2.4354 -2.4203 -2.1197 -1.6157 -1.3716 -1.0105 -0.8812 -0.6931 -0.1640 0.2757 0.6550 1.0215 1.9657 2.1673 2.3311 2.8837 3.9987 4.2116 4.2690 4.5846 4.7708 5.0601 5.2001 5.2244 5.4584 5.5546 5.9704 6.1480 6.2490 6.5087 6.5960 6.6265 7.0352 7.1201 7.2692 7.6128 7.7876 7.8595 7.8995 8.0294 8.2176 8.3518 8.5389 8.7557 8.9021 9.0174 9.1151 9.2418 9.5071 9.6309 9.8713 9.9232 9.9737 -13.8583 -8.6256 -7.7929 -7.5801 -6.8532 -6.6305 -6.2976 -6.2339 -5.8041 -5.2112 -5.2087 -5.1455 -5.0178 -5.0132 -4.9796 -4.8215 -4.8048 -4.7971 -4.7041 -4.6134 -4.6021 -4.5294 -4.4906 -4.4806 -4.3712 -4.3262 -4.3148 -4.2594 -4.2576 -4.2251 -4.1659 -4.1328 -4.1030 -4.0168 -4.0075 -3.9943 -3.9489 -3.9414 -3.9059 -3.8599 -3.8546 -3.7609 -3.7375 -3.7009 -3.6400 -3.6349 -3.5908 -3.5353 -3.5306 -3.5273 -3.4825 -3.4700 -3.4559 -3.4411 -3.3831 -3.3650 -3.3381 -3.3369 -3.3029 -3.2800 -3.2753 -3.1949 -3.1734 -3.1168 -3.1143 -3.0850 -3.0678 -3.0581 -3.0286 -3.0149 -2.9953 -2.9385 -2.9314 -2.9236 -2.8976 -2.8692 -2.8083 -2.7710 -2.7528 -2.7290 -2.7177 -2.6783 -2.5599 -2.5497 -2.5275 -2.5074 -2.4439 -2.4359 -2.4212 -2.1217 -1.6158 -1.3742 -1.0105 -0.8811 -0.6932 -0.1658 0.2768 0.6547 1.0215 1.9586 2.1672 2.3347 2.8778 4.0015 4.2152 4.2718 4.5814 4.7806 5.0636 5.2046 5.2242 5.4522 5.5587 5.9670 6.1512 6.2481 6.5041 6.6018 6.6245 7.0365 7.1226 7.2511 7.6229 7.7799 7.8683 7.9097 8.0304 8.2164 8.3441 8.5354 8.7704 8.8946 9.0239 9.1123 9.2341 9.4938 9.6226 9.8601 9.9287 9.9778 -13.8880 -9.6772 -8.7722 -7.1846 -6.8119 -6.7450 -6.1984 -5.7980 -5.5669 -5.4231 -5.3826 -5.3804 -5.3169 -5.3078 -5.1473 -4.9607 -4.9396 -4.9261 -4.9178 -4.8911 -4.8590 -4.6870 -4.6776 -4.6165 -4.3124 -4.3027 -4.2932 -4.0982 -4.0655 -3.9771 -3.9669 -3.8919 -3.8770 -3.8682 -3.8325 -3.8151 -3.7941 -3.7816 -3.7566 -3.7428 -3.7228 -3.7141 -3.6918 -3.6831 -3.6746 -3.6213 -3.6172 -3.5415 -3.4799 -3.4384 -3.4197 -3.4172 -3.3684 -3.3399 -3.1837 -3.1423 -3.1395 -3.0995 -3.0174 -3.0048 -2.9657 -2.9584 -2.9453 -2.9351 -2.8451 -2.8164 -2.7964 -2.7912 -2.7579 -2.7571 -2.7083 -2.6416 -2.6401 -2.6273 -2.6155 -2.6098 -2.5892 -2.5748 -2.5727 -2.5468 -2.5357 -2.5074 -2.4973 -2.4694 -2.4050 -2.3683 -2.3677 -2.3181 -2.2938 -1.9287 -1.6498 -1.1765 -0.8888 -0.7979 -0.6746 -0.2188 0.1716 0.4737 1.3082 1.3121 1.5248 1.8405 2.2641 2.5212 3.0880 3.2053 3.4163 3.7654 3.8536 4.0238 4.4071 4.7036 4.8273 4.8327 5.1074 5.8515 6.0724 6.1372 6.3134 6.3808 6.5266 6.8495 6.9630 7.2399 7.4847 7.6916 8.1907 8.3729 8.7607 8.8000 8.9109 9.1264 9.2532 9.4137 9.6547 9.8888 10.0356 10.0599 10.3277 10.4155 -13.8746 -9.3903 -8.4859 -6.9619 -6.9419 -6.7170 -6.2398 -5.6995 -5.6885 -5.5894 -5.3861 -5.3453 -5.1999 -5.1659 -5.0795 -4.9439 -4.8601 -4.8490 -4.8348 -4.8299 -4.7649 -4.6177 -4.5941 -4.5542 -4.3700 -4.3216 -4.3109 -4.1690 -4.1298 -4.0670 -4.0457 -3.9799 -3.9191 -3.9001 -3.8638 -3.8535 -3.8145 -3.8026 -3.7997 -3.7724 -3.7658 -3.7453 -3.7063 -3.6859 -3.6658 -3.6224 -3.6071 -3.5924 -3.5345 -3.5302 -3.4516 -3.4386 -3.3877 -3.3443 -3.3134 -3.3003 -3.2347 -3.2020 -3.1161 -3.0571 -3.0341 -3.0103 -2.9803 -2.9577 -2.9396 -2.9290 -2.9213 -2.9116 -2.8488 -2.8248 -2.7987 -2.7894 -2.7356 -2.7210 -2.7097 -2.6851 -2.6726 -2.6542 -2.6408 -2.6230 -2.6098 -2.5714 -2.5582 -2.5506 -2.4674 -2.4625 -2.4545 -2.3422 -2.2145 -1.9627 -1.8944 -1.8225 -1.0688 -0.8658 -0.4583 -0.0907 0.2684 0.8946 1.2831 1.5354 1.6542 2.0415 2.5365 3.3539 3.4214 3.4985 3.8316 4.0349 4.4434 4.5109 4.6635 4.9487 5.1541 5.2900 5.3950 5.8356 6.0190 6.3774 6.4774 6.6960 6.8455 6.9981 7.3983 7.4784 7.7054 7.8627 8.0259 8.3229 8.4648 8.5432 8.7935 8.8557 9.0575 9.3849 9.7564 9.8120 9.9453 10.2377 10.3970 10.4694 -13.8746 -9.3906 -8.4860 -6.9551 -6.9432 -6.7234 -6.2390 -5.7001 -5.6883 -5.5895 -5.3856 -5.3446 -5.1993 -5.1664 -5.0795 -4.9435 -4.8600 -4.8498 -4.8351 -4.8298 -4.7653 -4.6173 -4.5936 -4.5550 -4.3690 -4.3215 -4.3103 -4.1674 -4.1299 -4.0668 -4.0457 -3.9806 -3.9188 -3.9009 -3.8639 -3.8531 -3.8143 -3.8026 -3.7991 -3.7720 -3.7646 -3.7457 -3.7072 -3.6848 -3.6660 -3.6221 -3.6081 -3.5924 -3.5344 -3.5303 -3.4514 -3.4388 -3.3885 -3.3444 -3.3130 -3.3004 -3.2349 -3.2011 -3.1166 -3.0570 -3.0341 -3.0104 -2.9810 -2.9579 -2.9390 -2.9287 -2.9224 -2.9117 -2.8478 -2.8245 -2.7978 -2.7904 -2.7356 -2.7212 -2.7092 -2.6846 -2.6736 -2.6547 -2.6404 -2.6234 -2.6098 -2.5714 -2.5582 -2.5504 -2.4678 -2.4627 -2.4546 -2.3423 -2.2144 -1.9643 -1.8950 -1.8231 -1.0678 -0.8666 -0.4589 -0.0894 0.2698 0.8909 1.2808 1.5324 1.6520 2.0438 2.5426 3.3529 3.4192 3.4942 3.8436 4.0376 4.4409 4.5120 4.6621 4.9504 5.1589 5.2847 5.3927 5.8309 6.0173 6.3852 6.4763 6.6843 6.8644 6.9924 7.3970 7.4804 7.7108 7.8669 8.0214 8.2964 8.4540 8.5611 8.8018 8.8569 9.0604 9.3866 9.7559 9.8109 9.9384 10.2238 10.4179 10.4750 -13.8592 -8.8535 -7.9454 -7.3505 -6.7482 -6.4700 -6.3606 -6.2644 -5.7696 -5.5744 -5.2986 -5.2284 -5.0218 -4.9728 -4.9481 -4.8768 -4.7696 -4.7323 -4.6996 -4.6838 -4.6587 -4.5429 -4.5108 -4.4708 -4.3548 -4.3199 -4.3114 -4.2888 -4.2568 -4.1765 -4.1535 -4.1001 -4.0803 -4.0375 -4.0112 -3.9703 -3.9265 -3.9133 -3.8640 -3.8106 -3.7937 -3.7588 -3.7192 -3.7006 -3.6741 -3.6290 -3.5983 -3.5733 -3.5592 -3.5422 -3.5174 -3.4877 -3.4270 -3.4093 -3.3835 -3.3502 -3.3184 -3.2811 -3.2643 -3.2482 -3.2182 -3.1546 -3.0982 -3.0797 -3.0670 -3.0434 -3.0388 -3.0234 -2.9623 -2.9531 -2.9374 -2.9104 -2.8811 -2.8584 -2.8415 -2.8248 -2.7601 -2.7327 -2.7160 -2.6593 -2.6301 -2.6121 -2.5903 -2.5707 -2.5395 -2.4854 -2.4781 -2.4701 -2.4431 -2.1952 -1.8516 -1.6924 -1.3830 -0.9322 -0.2587 0.3682 0.4881 0.7106 1.3582 1.7616 2.1039 2.5971 2.7988 3.1080 3.8472 3.9536 4.0974 4.4761 4.8024 5.2620 5.4529 5.4833 5.5932 5.8243 5.9646 6.2651 6.4267 6.5437 6.6266 6.8043 7.0798 7.2310 7.5081 7.5674 7.6909 7.7866 7.9422 8.1344 8.2529 8.7856 8.9146 9.0469 9.1542 9.2558 9.4031 9.5789 9.7662 9.8445 10.0393 10.2253 -13.8593 -8.8547 -7.9462 -7.3433 -6.7568 -6.4689 -6.3602 -6.2629 -5.7698 -5.5730 -5.2987 -5.2286 -5.0217 -4.9730 -4.9480 -4.8763 -4.7704 -4.7322 -4.6999 -4.6845 -4.6587 -4.5417 -4.5102 -4.4710 -4.3544 -4.3190 -4.3109 -4.2883 -4.2565 -4.1760 -4.1535 -4.0997 -4.0808 -4.0377 -4.0114 -3.9701 -3.9258 -3.9134 -3.8636 -3.8103 -3.7930 -3.7585 -3.7192 -3.7007 -3.6745 -3.6290 -3.5979 -3.5733 -3.5591 -3.5416 -3.5171 -3.4883 -3.4276 -3.4098 -3.3839 -3.3506 -3.3184 -3.2811 -3.2642 -3.2487 -3.2176 -3.1544 -3.0983 -3.0800 -3.0670 -3.0440 -3.0378 -3.0241 -2.9625 -2.9518 -2.9385 -2.9104 -2.8805 -2.8586 -2.8416 -2.8251 -2.7608 -2.7333 -2.7160 -2.6593 -2.6299 -2.6122 -2.5901 -2.5702 -2.5396 -2.4859 -2.4784 -2.4705 -2.4437 -2.1957 -1.8520 -1.6920 -1.3862 -0.9311 -0.2596 0.3692 0.4875 0.7085 1.3594 1.7636 2.0940 2.5929 2.8051 3.1087 3.8447 3.9567 4.0995 4.4818 4.8115 5.2602 5.4497 5.4864 5.6026 5.8304 5.9378 6.2711 6.4311 6.5360 6.6380 6.7914 7.0790 7.2298 7.5181 7.5658 7.6869 7.7793 7.9441 8.1184 8.2864 8.7933 8.8968 9.0474 9.1571 9.2564 9.4019 9.5772 9.7702 9.8373 10.0349 10.2173 -13.8535 -8.3142 -7.8864 -7.2048 -7.1692 -6.7177 -6.2594 -6.0113 -5.9220 -5.7868 -5.2447 -5.0337 -4.9126 -4.8665 -4.8263 -4.8031 -4.7774 -4.7131 -4.6725 -4.5615 -4.5214 -4.4912 -4.4623 -4.4522 -4.4299 -4.3668 -4.3575 -4.2940 -4.2633 -4.2472 -4.2056 -4.1956 -4.1769 -4.0868 -4.0355 -4.0089 -3.9689 -3.9451 -3.9284 -3.9149 -3.8804 -3.7625 -3.7554 -3.7136 -3.7033 -3.6896 -3.6540 -3.6221 -3.5850 -3.5205 -3.5024 -3.4738 -3.4726 -3.4469 -3.4127 -3.3845 -3.3329 -3.3175 -3.2815 -3.2616 -3.2358 -3.2331 -3.1765 -3.1531 -3.1292 -3.1255 -3.0949 -3.0648 -2.9982 -2.9807 -2.9717 -2.9434 -2.9208 -2.8973 -2.8711 -2.8456 -2.8232 -2.7687 -2.7418 -2.7382 -2.7303 -2.6755 -2.6045 -2.5822 -2.5656 -2.5538 -2.4870 -2.4751 -2.2698 -2.2393 -2.0630 -1.8066 -0.9128 -0.7502 -0.6792 0.0942 0.5861 1.2551 1.5436 1.6774 2.0246 2.3479 3.4547 3.9563 4.0732 4.2298 4.3339 4.6623 4.8119 4.9678 5.1658 5.3832 5.4426 5.6917 6.1666 6.3635 6.4174 6.6315 6.9654 7.0801 7.2274 7.3647 7.5437 7.7194 7.9040 8.0194 8.2413 8.5008 8.6810 8.8524 8.9138 9.0868 9.1746 9.3382 9.4960 9.5677 9.8057 9.8365 9.9945 10.0710 -13.8536 -8.3204 -7.8779 -7.2046 -7.1676 -6.7247 -6.2577 -6.0092 -5.9219 -5.7870 -5.2455 -5.0331 -4.9131 -4.8666 -4.8260 -4.8035 -4.7782 -4.7125 -4.6720 -4.5606 -4.5217 -4.4921 -4.4631 -4.4520 -4.4291 -4.3659 -4.3568 -4.2936 -4.2628 -4.2467 -4.2051 -4.1947 -4.1770 -4.0867 -4.0359 -4.0086 -3.9691 -3.9456 -3.9274 -3.9140 -3.8808 -3.7624 -3.7551 -3.7135 -3.7031 -3.6889 -3.6532 -3.6242 -3.5853 -3.5205 -3.5024 -3.4740 -3.4727 -3.4471 -3.4121 -3.3857 -3.3327 -3.3178 -3.2821 -3.2610 -3.2362 -3.2326 -3.1768 -3.1532 -3.1288 -3.1250 -3.0952 -3.0651 -2.9963 -2.9800 -2.9730 -2.9444 -2.9205 -2.8966 -2.8719 -2.8450 -2.8243 -2.7693 -2.7417 -2.7383 -2.7304 -2.6754 -2.6047 -2.5818 -2.5651 -2.5538 -2.4876 -2.4757 -2.2713 -2.2391 -2.0641 -1.8066 -0.9118 -0.7550 -0.6777 0.0940 0.5865 1.2542 1.5485 1.6722 2.0241 2.3418 3.4598 3.9523 4.0735 4.2311 4.3358 4.6707 4.8042 4.9730 5.1690 5.3854 5.4399 5.6935 6.1685 6.3656 6.4367 6.6046 6.9720 7.0825 7.2164 7.3691 7.5387 7.7126 7.8976 8.0367 8.2566 8.5041 8.6789 8.8477 8.8974 9.0877 9.1685 9.3209 9.5060 9.5901 9.7962 9.8244 9.9995 10.0836 -13.8620 -8.8529 -7.9449 -7.3573 -6.7424 -6.4702 -6.3600 -6.2190 -5.7707 -5.5748 -5.2956 -5.2282 -5.0206 -4.9751 -4.9476 -4.8779 -4.7704 -4.7338 -4.7014 -4.6855 -4.6572 -4.5426 -4.5103 -4.4723 -4.3538 -4.3197 -4.3086 -4.2859 -4.2559 -4.1773 -4.1542 -4.0995 -4.0802 -4.0384 -4.0142 -3.9715 -3.9238 -3.9091 -3.8670 -3.8118 -3.7900 -3.7550 -3.7200 -3.6977 -3.6681 -3.6323 -3.5944 -3.5724 -3.5599 -3.5393 -3.5163 -3.4906 -3.4280 -3.4096 -3.3854 -3.3529 -3.3185 -3.2792 -3.2649 -3.2507 -3.2158 -3.1574 -3.0971 -3.0813 -3.0681 -3.0488 -3.0403 -3.0260 -2.9938 -2.9565 -2.9401 -2.9144 -2.8813 -2.8622 -2.8432 -2.8331 -2.7713 -2.7374 -2.7150 -2.6582 -2.6293 -2.6119 -2.5891 -2.5680 -2.5430 -2.4857 -2.4789 -2.4708 -2.4435 -2.1943 -1.8503 -1.6921 -1.3843 -0.9315 -0.2596 0.3695 0.4879 0.7046 1.3637 1.7661 2.1095 2.5730 2.8202 3.1388 3.8017 4.0366 4.2313 4.5179 4.7376 4.9566 5.3750 5.4692 5.5731 5.7180 6.0937 6.2353 6.3557 6.5371 6.7197 6.8851 7.0283 7.3014 7.5114 7.5705 7.6422 7.7181 7.8164 8.2659 8.4275 8.7581 8.8964 9.0849 9.2358 9.3301 9.4344 9.7177 9.7903 9.9939 10.0255 10.2132 -13.8620 -8.8536 -7.9455 -7.3532 -6.7471 -6.4702 -6.3592 -6.2183 -5.7708 -5.5732 -5.2967 -5.2285 -5.0206 -4.9751 -4.9476 -4.8776 -4.7711 -4.7336 -4.7011 -4.6856 -4.6577 -4.5417 -4.5102 -4.4721 -4.3538 -4.3188 -4.3089 -4.2862 -4.2557 -4.1764 -4.1542 -4.0991 -4.0807 -4.0381 -4.0142 -3.9712 -3.9238 -3.9094 -3.8663 -3.8115 -3.7902 -3.7551 -3.7199 -3.6979 -3.6694 -3.6321 -3.5943 -3.5726 -3.5597 -3.5392 -3.5164 -3.4904 -3.4281 -3.4100 -3.3854 -3.3528 -3.3183 -3.2793 -3.2648 -3.2506 -3.2157 -3.1578 -3.0971 -3.0810 -3.0681 -3.0489 -3.0394 -3.0258 -2.9939 -2.9571 -2.9401 -2.9150 -2.8815 -2.8617 -2.8436 -2.8312 -2.7728 -2.7369 -2.7150 -2.6584 -2.6295 -2.6121 -2.5889 -2.5680 -2.5426 -2.4863 -2.4790 -2.4711 -2.4440 -2.1942 -1.8505 -1.6928 -1.3852 -0.9306 -0.2610 0.3705 0.4880 0.7019 1.3659 1.7687 2.1036 2.5730 2.8129 3.1461 3.8018 4.0384 4.2315 4.5160 4.7445 4.9560 5.3755 5.4778 5.5710 5.7112 6.0897 6.2462 6.3507 6.5371 6.7101 6.8875 7.0380 7.3051 7.5158 7.5519 7.6329 7.7289 7.8165 8.2772 8.4255 8.7526 8.8876 9.0887 9.2255 9.3449 9.4367 9.7194 9.7816 10.0052 10.0163 10.2085 -13.8780 -9.3902 -8.4857 -6.9754 -6.9403 -6.7071 -6.1824 -5.7017 -5.6892 -5.5900 -5.3836 -5.3425 -5.1966 -5.1691 -5.0802 -4.9439 -4.8624 -4.8523 -4.8360 -4.8287 -4.7648 -4.6160 -4.5952 -4.5550 -4.3670 -4.3206 -4.3102 -4.1683 -4.1268 -4.0675 -4.0449 -3.9812 -3.9181 -3.9020 -3.8652 -3.8518 -3.8123 -3.8051 -3.7959 -3.7705 -3.7573 -3.7462 -3.7127 -3.6802 -3.6673 -3.6217 -3.6110 -3.5915 -3.5345 -3.5303 -3.4495 -3.4387 -3.3889 -3.3451 -3.3132 -3.3005 -3.2338 -3.1993 -3.1170 -3.0569 -3.0332 -3.0120 -2.9819 -2.9565 -2.9325 -2.9255 -2.9247 -2.9110 -2.8538 -2.8325 -2.8055 -2.7986 -2.7586 -2.7362 -2.7220 -2.7076 -2.6712 -2.6590 -2.6390 -2.6251 -2.6093 -2.5727 -2.5584 -2.5478 -2.4687 -2.4641 -2.4553 -2.3414 -2.2179 -1.9643 -1.8946 -1.8193 -1.0706 -0.8631 -0.4591 -0.0841 0.2682 0.8688 1.2767 1.5219 1.7010 1.9207 2.6145 3.3728 3.3892 3.7925 3.8581 4.0553 4.3862 4.4638 4.6832 4.9816 5.0611 5.2840 5.3512 5.5099 5.9596 6.2566 6.4525 6.6531 6.8710 7.1572 7.3843 7.4348 7.7376 8.0101 8.2912 8.3808 8.4057 8.5838 8.7793 8.8491 8.9809 9.4455 9.6784 9.8925 9.9792 10.1403 10.4257 10.5126 -13.8673 -9.2520 -8.3474 -7.0987 -6.8055 -6.6897 -6.2894 -6.0725 -5.5315 -5.4723 -5.3163 -5.2886 -5.1793 -5.1723 -5.0657 -4.8912 -4.8421 -4.8351 -4.7992 -4.7823 -4.7604 -4.5919 -4.5495 -4.5447 -4.3881 -4.3211 -4.3137 -4.1766 -4.1505 -4.1450 -4.0761 -3.9949 -3.9559 -3.9196 -3.8953 -3.8791 -3.8570 -3.8476 -3.8236 -3.7855 -3.7496 -3.7354 -3.7038 -3.6919 -3.6560 -3.6252 -3.5884 -3.5698 -3.5558 -3.5345 -3.5242 -3.4434 -3.3929 -3.3503 -3.3328 -3.3185 -3.3077 -3.1890 -3.1820 -3.0777 -3.0749 -3.0326 -3.0291 -3.0161 -3.0120 -2.9794 -2.9444 -2.9120 -2.9096 -2.8644 -2.8598 -2.8259 -2.7781 -2.7666 -2.7606 -2.7205 -2.6984 -2.6698 -2.6689 -2.6574 -2.6361 -2.5645 -2.5518 -2.5513 -2.5277 -2.5149 -2.4601 -2.4324 -2.4255 -1.8714 -1.7220 -1.6016 -1.0688 -0.8784 -0.6307 -0.0905 0.2393 0.4645 0.9953 2.0254 2.0732 2.3832 2.9914 3.1089 3.4022 3.5679 3.7828 4.2765 4.3026 4.6841 5.0185 5.1258 5.4232 5.4505 5.7718 5.9903 6.1116 6.4392 6.5766 6.9230 7.0278 7.2310 7.3799 7.5543 7.6041 7.6722 8.0210 8.3049 8.5856 8.6074 8.9187 9.0471 9.0630 9.3644 9.4850 9.6099 9.8014 9.8111 9.8516 10.2117 -13.8557 -8.8547 -7.9467 -7.3373 -6.7596 -6.4725 -6.3605 -6.3155 -5.7707 -5.5762 -5.2957 -5.2266 -5.0205 -4.9724 -4.9476 -4.8785 -4.7663 -4.7317 -4.6998 -4.6841 -4.6576 -4.5430 -4.5113 -4.4700 -4.3564 -4.3228 -4.3115 -4.2881 -4.2581 -4.1771 -4.1542 -4.1008 -4.0798 -4.0377 -4.0149 -3.9739 -3.9275 -3.9109 -3.8654 -3.8117 -3.7960 -3.7569 -3.7197 -3.6977 -3.6707 -3.6312 -3.5956 -3.5734 -3.5609 -3.5436 -3.5189 -3.4865 -3.4271 -3.4094 -3.3840 -3.3492 -3.3180 -3.2811 -3.2643 -3.2488 -3.2199 -3.1551 -3.0965 -3.0800 -3.0680 -3.0514 -3.0357 -3.0185 -2.9562 -2.9450 -2.9189 -2.8953 -2.8802 -2.8592 -2.8378 -2.8052 -2.7492 -2.7282 -2.7156 -2.6595 -2.6301 -2.6117 -2.5910 -2.5716 -2.5412 -2.4855 -2.4791 -2.4676 -2.4463 -2.1923 -1.8495 -1.6927 -1.3813 -0.9299 -0.2572 0.3733 0.4891 0.7069 1.3606 1.7568 2.0939 2.5960 2.8114 3.1160 3.8254 3.9270 4.0880 4.4824 4.7836 5.3308 5.4092 5.4973 5.5915 5.8846 6.1002 6.2506 6.3935 6.5396 6.6404 6.7994 7.1349 7.2808 7.4953 7.5219 7.6522 7.7841 8.0344 8.1657 8.3028 8.5471 8.8306 9.0292 9.0818 9.1632 9.4931 9.5854 9.7998 9.9125 10.0885 10.2118 -13.8558 -8.8553 -7.9469 -7.3343 -6.7633 -6.4717 -6.3609 -6.3148 -5.7708 -5.5765 -5.2947 -5.2265 -5.0204 -4.9727 -4.9475 -4.8782 -4.7665 -4.7318 -4.7003 -4.6847 -4.6572 -4.5426 -4.5109 -4.4703 -4.3561 -4.3228 -4.3107 -4.2873 -4.2579 -4.1775 -4.1543 -4.1008 -4.0798 -4.0382 -4.0150 -3.9740 -3.9272 -3.9103 -3.8657 -3.8113 -3.7956 -3.7566 -3.7199 -3.6976 -3.6696 -3.6315 -3.5954 -3.5731 -3.5610 -3.5430 -3.5188 -3.4872 -3.4277 -3.4095 -3.3844 -3.3498 -3.3182 -3.2810 -3.2642 -3.2494 -3.2193 -3.1545 -3.0967 -3.0806 -3.0681 -3.0513 -3.0361 -3.0188 -2.9565 -2.9444 -2.9187 -2.8959 -2.8802 -2.8584 -2.8384 -2.8045 -2.7500 -2.7284 -2.7160 -2.6594 -2.6299 -2.6115 -2.5908 -2.5711 -2.5417 -2.4855 -2.4794 -2.4677 -2.4464 -2.1929 -1.8497 -1.6914 -1.3836 -0.9299 -0.2564 0.3732 0.4883 0.7075 1.3586 1.7546 2.0947 2.5920 2.8196 3.1129 3.8273 3.9223 4.0910 4.4875 4.7822 5.3315 5.4190 5.4968 5.5898 5.8839 6.1019 6.2480 6.3969 6.5216 6.6368 6.7962 7.1489 7.2788 7.4951 7.5220 7.6474 7.7911 8.0277 8.1683 8.3101 8.5451 8.8270 9.0297 9.0863 9.1726 9.4828 9.5915 9.7882 9.9120 10.0929 10.2113 -13.8487 -8.2807 -7.6740 -7.3481 -6.9548 -6.5202 -6.4795 -6.3099 -6.0225 -5.6324 -5.5331 -5.0024 -4.8680 -4.8249 -4.7666 -4.7339 -4.7015 -4.6143 -4.6037 -4.5896 -4.5758 -4.4584 -4.4492 -4.4369 -4.4034 -4.3783 -4.3686 -4.3458 -4.2813 -4.2659 -4.2561 -4.2241 -4.2166 -4.1012 -4.0751 -4.0601 -4.0112 -3.9700 -3.9648 -3.8730 -3.8191 -3.8101 -3.8029 -3.7463 -3.7428 -3.7199 -3.6828 -3.6523 -3.5861 -3.5596 -3.5470 -3.4839 -3.4634 -3.4501 -3.4102 -3.3739 -3.3217 -3.3156 -3.2824 -3.2417 -3.2366 -3.2187 -3.1543 -3.1357 -3.1177 -3.1036 -2.9936 -2.9734 -2.9534 -2.9509 -2.9434 -2.9168 -2.8962 -2.8793 -2.8672 -2.8452 -2.8244 -2.7725 -2.7306 -2.7029 -2.6511 -2.6197 -2.6073 -2.6007 -2.5840 -2.5742 -2.5707 -2.5278 -2.4175 -2.4027 -2.2041 -1.7804 -1.6530 -0.7540 -0.0543 0.0748 1.0325 1.5941 1.9379 2.1221 2.4241 2.5603 2.8682 3.1584 3.4781 4.1086 4.4844 4.5700 4.6831 5.0131 5.1191 5.2060 5.4423 5.7023 5.7953 6.1425 6.3086 6.6059 6.7436 6.9100 7.2147 7.5532 7.7088 7.8418 7.9775 8.3411 8.4115 8.7128 8.7747 8.8765 8.9972 9.2007 9.4730 9.4968 9.6898 9.8065 10.1516 10.2316 10.4343 10.5146 -13.8487 -8.2834 -7.6678 -7.3501 -6.9565 -6.5204 -6.4806 -6.3093 -6.0212 -5.6331 -5.5328 -5.0021 -4.8684 -4.8242 -4.7670 -4.7338 -4.7016 -4.6143 -4.6042 -4.5898 -4.5755 -4.4579 -4.4493 -4.4365 -4.4040 -4.3778 -4.3679 -4.3457 -4.2812 -4.2658 -4.2558 -4.2240 -4.2164 -4.1011 -4.0751 -4.0602 -4.0115 -3.9696 -3.9645 -3.8729 -3.8193 -3.8098 -3.8028 -3.7463 -3.7426 -3.7195 -3.6825 -3.6525 -3.5865 -3.5591 -3.5469 -3.4838 -3.4635 -3.4501 -3.4100 -3.3752 -3.3212 -3.3157 -3.2825 -3.2414 -3.2370 -3.2189 -3.1538 -3.1358 -3.1183 -3.1038 -2.9933 -2.9733 -2.9536 -2.9508 -2.9433 -2.9170 -2.8968 -2.8779 -2.8670 -2.8457 -2.8233 -2.7755 -2.7305 -2.7027 -2.6510 -2.6195 -2.6070 -2.6005 -2.5846 -2.5743 -2.5704 -2.5280 -2.4176 -2.4024 -2.2050 -1.7816 -1.6512 -0.7567 -0.0499 0.0720 1.0316 1.5948 1.9376 2.1173 2.4219 2.5650 2.8716 3.1569 3.4753 4.1092 4.4847 4.5680 4.6882 5.0096 5.1211 5.2107 5.4437 5.7162 5.7801 6.1572 6.3029 6.5952 6.7447 6.8926 7.2337 7.5467 7.6946 7.8504 7.9796 8.3512 8.4182 8.7100 8.7865 8.8776 8.9812 9.1795 9.4815 9.4976 9.6861 9.8198 10.1588 10.2342 10.4348 10.5076 -13.8515 -8.2767 -7.6863 -7.3448 -6.9508 -6.5220 -6.4763 -6.2637 -6.0238 -5.6317 -5.5339 -5.0033 -4.8681 -4.8252 -4.7695 -4.7328 -4.7013 -4.6175 -4.6077 -4.5900 -4.5744 -4.4566 -4.4482 -4.4370 -4.4061 -4.3773 -4.3655 -4.3449 -4.2789 -4.2649 -4.2539 -4.2247 -4.2148 -4.1011 -4.0746 -4.0605 -4.0112 -3.9679 -3.9645 -3.8731 -3.8188 -3.8076 -3.8025 -3.7457 -3.7427 -3.7184 -3.6821 -3.6484 -3.5925 -3.5558 -3.5469 -3.4815 -3.4645 -3.4501 -3.4109 -3.3778 -3.3200 -3.3166 -3.2845 -3.2390 -3.2389 -3.2208 -3.1512 -3.1367 -3.1193 -3.1033 -3.0365 -2.9917 -2.9538 -2.9470 -2.9457 -2.9264 -2.9077 -2.8755 -2.8652 -2.8470 -2.8224 -2.7720 -2.7309 -2.7006 -2.6511 -2.6188 -2.6057 -2.6008 -2.5848 -2.5763 -2.5684 -2.5300 -2.4178 -2.4022 -2.2058 -1.7794 -1.6522 -0.7573 -0.0579 0.0772 1.0375 1.5899 1.9425 2.1542 2.4080 2.6018 2.8406 3.1698 3.4760 4.1144 4.4209 4.7038 4.7150 4.7780 5.1035 5.2101 5.4685 5.5101 5.8800 6.0898 6.2193 6.7619 6.8211 6.9829 7.3035 7.4250 7.6287 7.9034 7.9353 8.2089 8.5159 8.7027 8.7505 8.9185 9.0933 9.2462 9.4606 9.6013 9.8335 9.8627 10.0779 10.2255 10.4455 10.5643 -13.8504 -8.6287 -7.7906 -7.5692 -6.8519 -6.6398 -6.3724 -6.2844 -5.8056 -5.2110 -5.2087 -5.1433 -5.0137 -5.0111 -4.9770 -4.8197 -4.8066 -4.7961 -4.7028 -4.6129 -4.5995 -4.5311 -4.4911 -4.4776 -4.3751 -4.3293 -4.3184 -4.2608 -4.2586 -4.2274 -4.1691 -4.1353 -4.1056 -4.0178 -4.0125 -3.9976 -3.9495 -3.9427 -3.9075 -3.8609 -3.8550 -3.7600 -3.7425 -3.6996 -3.6394 -3.6333 -3.5851 -3.5403 -3.5321 -3.5302 -3.4813 -3.4699 -3.4530 -3.4396 -3.3821 -3.3650 -3.3395 -3.3359 -3.3042 -3.2800 -3.2778 -3.1965 -3.1720 -3.1197 -3.1072 -3.0859 -3.0585 -3.0436 -3.0206 -3.0117 -2.9384 -2.9339 -2.9243 -2.9215 -2.8699 -2.8668 -2.8070 -2.7698 -2.7277 -2.7180 -2.6979 -2.6740 -2.5603 -2.5514 -2.5296 -2.5101 -2.4463 -2.4339 -2.4186 -2.1215 -1.6126 -1.3685 -1.0074 -0.8796 -0.6874 -0.1631 0.2789 0.6532 1.0261 1.9209 2.1833 2.3057 2.9078 3.9552 4.2069 4.2794 4.5619 4.6869 5.1643 5.1898 5.2369 5.4648 5.9597 5.9742 6.0962 6.3282 6.4665 6.5969 6.8966 6.9552 7.0511 7.2886 7.4651 7.8030 7.8445 8.0363 8.1050 8.1459 8.2395 8.3993 8.6020 8.8233 9.0954 9.1106 9.2266 9.2812 9.5833 9.7578 9.8535 9.9810 -13.8473 -8.3290 -7.8614 -7.2060 -7.1637 -6.7341 -6.3596 -6.0080 -5.9229 -5.7867 -5.2420 -5.0313 -4.9104 -4.8640 -4.8281 -4.8021 -4.7726 -4.7159 -4.6694 -4.5623 -4.5228 -4.4871 -4.4593 -4.4551 -4.4307 -4.3685 -4.3608 -4.2975 -4.2656 -4.2487 -4.2058 -4.1984 -4.1781 -4.0886 -4.0381 -4.0088 -3.9707 -3.9444 -3.9296 -3.9181 -3.8806 -3.7629 -3.7582 -3.7138 -3.7042 -3.6920 -3.6553 -3.6193 -3.5818 -3.5208 -3.5033 -3.4737 -3.4722 -3.4460 -3.4142 -3.3842 -3.3287 -3.3169 -3.2788 -3.2661 -3.2363 -3.2328 -3.1750 -3.1539 -3.1322 -3.1266 -3.0916 -3.0243 -2.9869 -2.9755 -2.9523 -2.9207 -2.9035 -2.8825 -2.8685 -2.8274 -2.8161 -2.7708 -2.7413 -2.7399 -2.7308 -2.6773 -2.6033 -2.5837 -2.5674 -2.5552 -2.4854 -2.4719 -2.2767 -2.2315 -2.0633 -1.8049 -0.9103 -0.7576 -0.6664 0.0952 0.5890 1.2494 1.5457 1.6638 1.9973 2.3254 3.4456 3.9727 4.0746 4.3100 4.3469 4.6495 4.8532 4.9827 5.1512 5.2398 5.6432 5.8480 6.2949 6.3391 6.4818 6.6226 6.8122 7.0490 7.1442 7.3465 7.5301 7.7271 7.8414 8.0813 8.3371 8.3968 8.6122 8.7463 8.9323 9.1398 9.2757 9.3371 9.4895 9.5515 9.6756 9.8372 9.9802 10.1569</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00076 0.92628 0.04204 0.03138 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01828 0.72892 0.36381 0.01630 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01843 0.72704 0.36028 0.01526 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03524 0.70290 -0.02282 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03526 0.70218 -0.02244 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00044 1.01154 0.70753 0.04505 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00041 1.01149 0.70719 0.04512 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01723 0.73595 0.36470 0.01557 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03529 0.64729 -0.01223 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03523 0.65063 -0.01234 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00033 0.87502 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00030 0.87212 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.81831 0.18914 0.02222 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.81499 0.20495 0.01990 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00032 0.87333 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00031 0.87081 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03537 0.63664 -0.01237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03529 0.69714 -0.02497 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00034 0.86889 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00033 0.86878 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.20152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.21257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00047 1.00874 0.70142 0.03510 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.81020 0.21344 0.00509 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="63"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="200"
                          units="nonsi2:ev.angstrom-1">0.003053 0.005926 0.083647 0.034128 -0.023881 0.076675 -0.001587 0.043447 0.079296 -0.024556 -0.018416 0.063829 0.014291 0.009045 -0.123264 0.005581 -0.000005 -0.112836 0.004693 0.009016 -0.115320 -0.006978 -0.002890 -0.068605 0.084907 0.050616 -0.373827 0.026307 -0.100798 -0.304343 -0.061085 0.069334 -0.304914 -0.043365 -0.028780 0.218049 0.040373 0.050132 1.083611 -0.053068 -0.012826 -0.047805 0.048000 -0.052789 -0.103459 0.210898 0.160857 0.105843 -0.467237 -0.361082 4.662147 -0.358975 -0.093395 -0.166723 0.162597 1.247550 -1.558499 -0.781964 -0.436913 -1.553305 1.163986 -0.514147 -1.540196 0.003188 0.005992 0.086273 0.033584 -0.024004 0.075907 -0.002323 0.043349 0.078142 -0.024051 -0.017774 0.062764 0.019155 0.011626 -0.128480 0.006583 -0.004688 -0.117344 0.000735 0.012729 -0.119977 -0.007931 -0.003073 -0.076723 0.084479 0.050110 -0.335058 0.022376 -0.102164 -0.272692 -0.065771 0.066322 -0.273343 -0.036257 -0.024654 0.207100 0.041067 0.058229 1.030130 -0.002997 -0.030789 0.044416 0.049541 0.005155 -0.010847 0.153226 0.127163 0.186618 -0.434549 -0.333210 4.122534 -0.351300 -0.097254 -0.204712 0.144276 1.064946 -1.454722 -0.623070 -0.364128 -1.459454 0.990037 -0.443883 -1.440533 0.003846 0.005493 0.090566 0.031634 -0.023379 0.071984 -0.003101 0.040957 0.073266 -0.021132 -0.015906 0.059330 0.034247 0.018909 -0.144781 0.009612 -0.018958 -0.132957 -0.010478 0.022628 -0.135879 -0.009320 -0.003803 -0.105197 0.080235 0.043304 -0.222454 0.012217 -0.098126 -0.183494 -0.073050 0.057238 -0.182916 -0.019950 -0.011218 0.161808 0.061696 0.102766 0.812016 0.124146 -0.076727 0.274786 0.050737 0.153024 0.226937 0.007568 0.042553 0.375872 -0.348390 -0.253981 2.718894 -0.324507 -0.104842 -0.297027 0.102293 0.584443 -1.130555 -0.270499 -0.201035 -1.191110 0.562198 -0.263341 -1.139092 0.003935 0.004255 0.092560 0.026768 -0.018595 0.067056 -0.002027 0.033708 0.067309 -0.015123 -0.012063 0.057234 0.062868 0.033691 -0.175864 0.015001 -0.047976 -0.166865 -0.033287 0.041992 -0.170233 -0.009078 -0.004042 -0.168374 0.060539 0.022242 -0.015311 -0.007687 -0.071016 -0.020939 -0.070045 0.025677 -0.017105 0.008545 0.009892 0.074315 0.223070 0.301295 -0.068922 0.293918 -0.120833 0.552929 0.049604 0.342403 0.523111 -0.195604 -0.071149 0.553881 -0.186985 -0.119349 0.746135 -0.265734 -0.106574 -0.369699 0.046839 -0.336231 -0.387882 0.163714 0.016209 -0.686461 -0.169229 0.076464 -0.486876 0.003784 0.003879 0.090451 0.025284 -0.016902 0.064988 -0.001418 0.031386 0.065087 -0.013614 -0.011079 0.056204 0.071850 0.038607 -0.188037 0.017022 -0.057965 -0.180456 -0.040991 0.048710 -0.184057 -0.008639 -0.003980 -0.191262 0.049309 0.013376 0.043799 -0.013494 -0.056013 0.025294 -0.063292 0.012273 0.030097 0.018763 0.017152 0.043950 0.313727 0.401638 -0.519328 0.331119 -0.121664 0.594087 0.051020 0.382146 0.572246 -0.240674 -0.094188 0.564959 -0.139715 -0.087430 0.337253 -0.246763 -0.105089 -0.371521 0.032803 -0.700083 -0.103830 0.297438 0.092336 -0.504821 -0.443518 0.212890 -0.245102 0.003838 0.003667 0.090310 0.025135 -0.016803 0.064960 -0.001246 0.030876 0.065047 -0.013316 -0.011091 0.056332 0.073360 0.039244 -0.189746 0.017443 -0.059749 -0.182413 -0.042166 0.049659 -0.186046 -0.008486 -0.004126 -0.194670 0.048047 0.011980 0.051972 -0.015233 -0.053510 0.032428 -0.062163 0.010344 0.037402 0.020316 0.018064 0.039815 0.331489 0.420755 -0.602734 0.336456 -0.121379 0.598975 0.051189 0.387856 0.578980 -0.246760 -0.098198 0.564284 -0.134467 -0.080942 0.277622 -0.243585 -0.104966 -0.370706 0.030974 -0.764739 -0.055136 0.320740 0.105926 -0.473049 -0.491566 0.237132 -0.203625 0.003207 0.003561 0.092707 0.022598 -0.015914 0.067036 -0.001841 0.028536 0.067365 -0.012335 -0.010459 0.058237 0.075596 0.040230 -0.184097 0.015951 -0.062821 -0.179140 -0.046152 0.049884 -0.182125 -0.009126 -0.004086 -0.186231 0.008447 -0.006868 0.085142 -0.010473 0.003264 0.047136 -0.014296 -0.011032 0.059308 0.017724 0.013869 0.041454 0.211313 0.195851 -0.450784 0.276939 -0.033277 0.535362 0.059811 0.294243 0.515313 -0.155887 -0.025624 0.483947 -0.110832 -0.070894 0.249045 -0.235225 -0.101227 -0.315746 -0.000786 -0.583851 -0.158676 0.346708 0.116541 -0.430514 -0.441343 0.180076 -0.214740 0.003846 0.004625 0.097190 0.018094 -0.012678 0.068861 -0.001557 0.023939 0.070261 -0.007485 -0.007437 0.060010 0.084108 0.044392 -0.171547 0.014240 -0.069655 -0.173619 -0.054820 0.051784 -0.174820 -0.009080 -0.003005 -0.163226 -0.097978 -0.056583 0.158508 0.002881 0.170547 0.043892 0.120215 -0.066455 0.089610 0.009273 0.002602 0.041090 -0.166021 -0.370627 -0.120584 0.091401 0.255325 0.342873 0.069629 -0.006486 0.332455 0.118658 0.173379 0.231658 -0.060332 -0.041017 0.159846 -0.179036 -0.073141 -0.167658 -0.107752 -0.137078 -0.293269 0.411683 0.120587 -0.247102 -0.259967 -0.003018 -0.184429 0.004924 0.004682 0.106753 0.012094 -0.010266 0.069914 -0.002334 0.017576 0.073648 -0.001329 -0.003949 0.061716 0.100304 0.051540 -0.151099 0.011400 -0.082750 -0.168055 -0.071389 0.054073 -0.165052 -0.010819 -0.003672 -0.114525 -0.270298 -0.132234 0.241883 0.018094 0.537910 -0.172469 0.371580 -0.191175 0.030501 -0.015894 -0.025598 0.045531 -0.886293 -1.120323 0.149359 -0.518873 0.991520 -0.085142 -0.017956 -0.913090 -0.083589 0.932626 0.560704 -0.466479 -0.013634 0.000835 -0.045683 0.091575 0.072905 0.065895 -0.459203 0.681878 0.069359 0.401371 -0.042651 0.359913 0.324053 -0.447914 0.177623 0.003700 0.004130 0.099485 0.015663 -0.012423 0.069247 -0.002097 0.021120 0.071384 -0.005849 -0.007027 0.060351 0.087930 0.045586 -0.165644 0.012987 -0.073873 -0.171598 -0.059645 0.051770 -0.171821 -0.009804 -0.003677 -0.150706 -0.150825 -0.079275 0.187756 0.009762 0.260232 0.012532 0.187666 -0.097761 0.087247 0.004094 -0.004475 0.041909 -0.365178 -0.611887 -0.018141 -0.024996 0.432083 0.235802 0.069214 -0.197543 0.236267 0.289839 0.281041 0.067619 -0.043367 -0.020389 0.118271 -0.129623 -0.047605 -0.097562 -0.179734 0.070523 -0.271455 0.430516 0.101026 -0.114323 -0.140253 -0.111576 -0.126619 0.002789 0.002761 0.102307 0.013595 -0.010904 0.069489 -0.002077 0.017830 0.072328 -0.005440 -0.006177 0.061505 0.080574 0.038166 -0.137803 0.004480 -0.064966 -0.133825 -0.057982 0.037575 -0.138190 -0.000787 0.007448 -0.157967 -0.081389 -0.030640 0.103442 0.023399 0.134361 0.049724 0.119898 -0.032934 0.048527 -0.002112 -0.006794 0.073123 -0.170846 -0.224768 0.073005 -0.073829 0.097993 0.078181 -0.079329 -0.017614 0.115514 0.237200 0.059687 -0.081825 -0.039902 -0.017156 0.078002 -0.094644 -0.045089 0.092150 -0.166978 0.122712 -0.112725 0.330083 0.031991 -0.182328 -0.036703 -0.093481 -0.072634 0.002946 0.002291 0.104231 0.013041 -0.009370 0.069535 -0.001294 0.016139 0.072691 -0.004479 -0.005127 0.062441 0.076092 0.033463 -0.118108 -0.000450 -0.058540 -0.107622 -0.056131 0.028394 -0.114674 0.006474 0.016253 -0.163304 -0.032024 0.005341 0.038558 0.031434 0.036339 0.073863 0.066245 0.013513 0.020853 -0.005962 -0.006259 0.090994 -0.041198 0.042451 0.131202 -0.134486 -0.145308 -0.039982 -0.195252 0.102278 0.021463 0.185190 -0.108896 -0.194783 -0.036348 -0.017527 0.040754 -0.050029 -0.035208 0.235712 -0.133135 0.172993 0.017710 0.252022 -0.014050 -0.216224 0.057344 -0.069171 -0.025309 0.003012 0.002641 0.104036 0.012361 -0.008691 0.070081 -0.000998 0.015579 0.072062 -0.004627 -0.004640 0.065341 0.071435 0.034668 -0.098164 -0.003022 -0.057658 -0.080187 -0.054707 0.027464 -0.087127 0.011901 0.017255 -0.161631 0.012415 0.024203 0.020392 0.026822 -0.025206 0.042795 0.000381 0.033649 0.013454 0.003857 0.010727 0.058245 -0.023004 0.008767 0.052821 -0.064912 -0.024176 -0.047122 -0.098426 0.006084 0.016462 -0.003457 -0.043040 -0.145357 -0.031336 -0.015061 0.008927 -0.030275 -0.004928 0.220339 -0.046900 0.077861 -0.001425 0.178401 -0.046632 -0.136547 0.041078 -0.028866 0.012605 0.003381 0.003115 0.103853 0.011922 -0.007901 0.070688 -0.000465 0.015108 0.071460 -0.004416 -0.004022 0.068293 0.067057 0.035932 -0.078750 -0.005099 -0.056671 -0.053777 -0.053091 0.026658 -0.060447 0.017515 0.018368 -0.159875 0.057169 0.044578 -0.000003 0.022513 -0.084668 0.012354 -0.062727 0.054798 0.004352 0.016351 0.028861 0.026480 0.000080 -0.020029 -0.029342 -0.000735 0.101381 -0.052402 0.023298 -0.101184 -0.002976 -0.184958 0.013515 -0.098797 -0.026919 -0.014227 -0.022725 -0.011681 0.022485 0.206477 0.025641 -0.012282 -0.009294 0.080880 -0.075207 -0.046411 0.024285 0.011392 0.050843 0.003098 0.002335 0.102120 0.011388 -0.007935 0.070557 -0.000789 0.014184 0.070704 -0.005106 -0.003997 0.069627 0.069834 0.039030 -0.074434 -0.005411 -0.059117 -0.049184 -0.055268 0.029170 -0.053336 0.016556 0.015608 -0.140806 0.017420 0.021845 -0.024098 0.012596 -0.027342 -0.004907 -0.015431 0.022062 -0.016016 0.012911 0.020268 0.000884 0.003686 0.038889 -0.015138 -0.064820 0.057857 -0.026114 0.063296 -0.097179 0.004075 -0.056963 0.018768 -0.015770 -0.022702 -0.015389 -0.033339 -0.043062 -0.025863 0.117657 0.023228 -0.032228 0.013496 0.023410 -0.042771 -0.031624 0.012130 0.031806 0.035648 0.003304 0.001880 0.101224 0.011412 -0.007720 0.071084 -0.000580 0.013615 0.070686 -0.005196 -0.003752 0.071287 0.072518 0.041746 -0.070678 -0.005163 -0.060766 -0.045306 -0.056468 0.031429 -0.047356 0.016248 0.013638 -0.125388 -0.015312 0.001295 -0.044880 0.006501 0.024556 -0.020682 0.022620 -0.004617 -0.029197 0.009295 0.011558 -0.024487 0.008322 0.088295 -0.001893 -0.116847 0.021900 -0.002913 0.101170 -0.100378 0.006187 0.036868 0.016627 0.046096 -0.021976 -0.015352 -0.039579 -0.061912 -0.060278 0.045920 0.021913 -0.048693 0.033025 -0.029557 -0.013065 -0.016752 0.002842 0.048082 0.023601 0.003272 0.001568 0.100359 0.010774 -0.008022 0.071125 -0.000645 0.012768 0.070333 -0.004893 -0.004083 0.071868 0.074223 0.043806 -0.075430 -0.003981 -0.061078 -0.051307 -0.055653 0.034577 -0.052859 0.016583 0.011954 -0.134352 -0.007047 0.000763 -0.025321 -0.004820 0.036578 -0.024653 0.020237 -0.007863 -0.010113 0.002042 0.003057 -0.004571 0.018975 -0.002641 0.005040 0.009581 -0.034903 0.015886 0.031203 0.007392 -0.000095 -0.015758 0.013263 0.037485 -0.017554 -0.011452 -0.033047 -0.055460 -0.052460 0.044761 -0.002896 -0.026409 -0.008584 -0.013598 0.005710 -0.018801 -0.004588 0.037475 0.022277 0.003300 0.001634 0.099928 0.010593 -0.007938 0.071004 -0.000618 0.012639 0.070052 -0.004737 -0.004012 0.071946 0.074919 0.044710 -0.077147 -0.003498 -0.060979 -0.053497 -0.055324 0.035905 -0.054887 0.016750 0.011582 -0.137682 -0.003631 -0.001070 -0.017728 -0.007699 0.040717 -0.026743 0.019643 -0.009164 -0.001645 -0.001264 0.000203 0.001561 0.022359 -0.036181 0.006782 0.057305 -0.056735 0.023689 0.002575 0.049807 -0.000579 -0.033715 0.011189 0.034185 -0.017074 -0.011258 -0.030991 -0.053099 -0.049559 0.043801 -0.011778 -0.018287 -0.023535 -0.007771 0.012880 -0.019977 -0.007238 0.033918 0.021464 0.003449 0.001953 0.099846 0.010207 -0.007962 0.070879 -0.000903 0.012637 0.070306 -0.004609 -0.003864 0.072165 0.075885 0.044996 -0.079872 -0.001410 -0.061099 -0.056844 -0.056044 0.038209 -0.061338 0.017580 0.015194 -0.153950 0.015068 0.004043 0.011929 -0.006689 0.007615 0.001626 0.002464 0.004540 0.007550 -0.004255 -0.001630 0.004888 -0.019462 -0.026726 -0.014953 0.002922 -0.009465 0.023163 -0.002832 -0.003205 0.016027 0.016465 -0.001026 0.017992 -0.015498 -0.012288 -0.016744 -0.010711 -0.015568 -0.001087 -0.025529 0.006008 -0.012778 -0.003435 0.001712 -0.005006 0.007337 0.005928 0.006203 0.003628 0.001929 0.099755 0.010260 -0.008061 0.070776 -0.000814 0.012532 0.070256 -0.004411 -0.003921 0.072117 0.076195 0.044950 -0.080353 -0.000878 -0.061209 -0.057422 -0.056031 0.038529 -0.062511 0.017885 0.015801 -0.156911 0.018050 0.005268 0.017135 -0.006754 0.001731 0.006325 -0.000824 0.006798 0.009386 -0.004431 -0.001779 0.005665 -0.027869 -0.024123 -0.017711 -0.005863 -0.001296 0.022830 -0.003826 -0.012367 0.019052 0.026213 -0.002924 0.014916 -0.017250 -0.012851 -0.014601 -0.003166 -0.009762 -0.008907 -0.027927 0.010248 -0.010856 -0.002356 -0.000442 -0.002466 0.010169 0.000949 0.003525 0.003765 0.001863 0.099950 0.010214 -0.008495 0.070529 -0.000770 0.012342 0.070217 -0.004267 -0.004297 0.072122 0.075627 0.045011 -0.078571 0.000088 -0.061764 -0.055076 -0.056890 0.038073 -0.061368 0.019127 0.017562 -0.154341 0.004601 0.000080 0.006273 -0.000902 -0.000912 0.008442 0.001211 0.005621 0.007438 -0.001898 -0.000477 0.009414 -0.003355 0.001811 -0.006342 -0.007530 -0.009617 0.010694 -0.010547 -0.002168 0.016632 0.000217 -0.009728 0.000025 -0.020171 -0.012124 -0.006755 0.005660 0.000137 0.001169 -0.014086 0.006446 -0.003796 -0.009059 -0.012020 -0.007783 0.008963 -0.007344 0.001127 0.003887 0.001845 0.100132 0.010249 -0.008658 0.070535 -0.000668 0.012264 0.070303 -0.004162 -0.004438 0.072187 0.075330 0.045081 -0.077500 0.000696 -0.062021 -0.053595 -0.057377 0.037775 -0.060613 0.019987 0.018764 -0.152540 -0.005677 -0.002945 -0.001564 0.001542 -0.001982 0.010048 0.003237 0.004732 0.006470 -0.000779 0.000124 0.012190 0.009294 0.018306 0.000503 -0.007587 -0.016690 0.003254 -0.015011 0.004588 0.015191 -0.014600 -0.014014 -0.008927 -0.019317 -0.011620 -0.002651 0.011154 0.006142 0.007467 -0.005563 0.004199 0.000555 -0.013030 -0.019142 -0.011019 0.008395 -0.012311 -0.000424 0.003957 0.002220 0.100564 0.010105 -0.008737 0.070673 -0.000868 0.012592 0.070298 -0.004225 -0.004319 0.072679 0.074895 0.046034 -0.073365 0.001702 -0.062476 -0.048844 -0.058325 0.038489 -0.056582 0.019538 0.019032 -0.148453 -0.008571 -0.003217 -0.002984 0.002787 -0.000133 0.002651 0.002217 0.000040 0.001342 -0.000455 0.001778 0.006116 0.000318 -0.002331 -0.003985 -0.001258 0.005914 -0.001685 0.001965 -0.005840 0.011201 -0.020550 0.001265 -0.003270 -0.018369 -0.015555 -0.002369 0.005089 0.005226 0.005217 0.003159 0.001488 -0.002769 -0.015280 -0.018632 0.003369 0.002169 -0.012837 0.000196 0.003885 0.002664 0.101007 0.009851 -0.008700 0.070790 -0.001151 0.013004 0.070324 -0.004392 -0.004120 0.073089 0.074300 0.047132 -0.069146 0.002680 -0.062902 -0.043946 -0.059343 0.039431 -0.052392 0.018872 0.019231 -0.144399 -0.011637 -0.004228 -0.004560 0.003609 0.001353 -0.006122 0.002318 -0.005147 -0.006757 0.002710 0.002695 0.000546 -0.010526 -0.022586 -0.008726 0.003101 0.027539 -0.003182 0.021156 -0.016999 0.007093 -0.025896 0.016644 0.001760 -0.018165 -0.016797 -0.000762 -0.001063 0.004408 0.002822 0.011771 -0.001103 -0.006123 -0.017803 -0.018154 0.017883 -0.004279 -0.013364 0.000802 0.004295 0.002580 0.101270 0.010203 -0.008928 0.070870 -0.000867 0.012951 0.070319 -0.004059 -0.004245 0.073182 0.074837 0.047501 -0.067328 0.003420 -0.063466 -0.041788 -0.059514 0.039727 -0.050359 0.018913 0.018923 -0.143867 -0.010144 -0.003395 -0.005612 0.003354 -0.000110 -0.007177 -0.001206 -0.006031 -0.008211 0.002321 0.001425 -0.001542 -0.007685 -0.015784 -0.010367 0.000039 0.017989 -0.004807 0.014806 -0.011665 0.005447 -0.016240 0.012951 0.003680 -0.020532 -0.015209 -0.000753 -0.005585 -0.000187 0.002140 0.013557 -0.002766 -0.001820 -0.014919 -0.012939 0.016996 -0.004995 -0.009321 -0.000274 0.004266 0.002632 0.102191 0.009929 -0.009390 0.071158 -0.001334 0.013055 0.070393 -0.004282 -0.004391 0.073721 0.075190 0.048830 -0.061792 0.004243 -0.064802 -0.035155 -0.061282 0.040754 -0.044196 0.017859 0.018354 -0.142401 -0.006919 0.000444 -0.009630 0.002037 -0.005656 -0.011946 -0.008374 -0.008647 -0.012478 0.003210 -0.001300 -0.009809 -0.000913 0.004731 -0.013880 -0.010782 -0.015801 -0.009678 -0.002075 0.009865 -0.000794 0.015149 0.001144 0.008999 -0.017466 -0.014676 0.000841 -0.020278 -0.013446 0.000457 0.017866 -0.007805 0.011578 -0.007109 0.003067 0.015367 -0.008934 0.003038 -0.002948 0.004577 0.003004 0.102441 0.009838 -0.009610 0.071187 -0.001586 0.013300 0.070267 -0.004118 -0.004271 0.073583 0.076124 0.049154 -0.062486 0.003937 -0.065286 -0.035390 -0.061729 0.041321 -0.044676 0.017584 0.018255 -0.144595 -0.004903 0.000024 -0.006228 0.001135 -0.005578 -0.009886 -0.008031 -0.006680 -0.009973 0.001166 -0.001819 -0.008718 -0.000310 0.000149 -0.007412 -0.001804 -0.010843 -0.005604 -0.009035 0.007132 -0.001530 0.012026 -0.001745 0.003808 -0.020406 -0.018844 0.000993 -0.014923 -0.010471 0.000539 0.011391 -0.006557 0.005768 -0.004639 0.005784 0.012084 -0.006295 0.003581 -0.004170 0.005043 0.003352 0.103384 0.009497 -0.010448 0.071702 -0.002293 0.013426 0.070442 -0.003913 -0.004421 0.073758 0.078957 0.049726 -0.064957 0.002767 -0.067321 -0.036863 -0.063283 0.042597 -0.046833 0.016696 0.017499 -0.151899 0.001716 -0.003800 0.003947 -0.001959 -0.006127 -0.004857 -0.008227 -0.002686 -0.001028 -0.006194 -0.005316 -0.004409 0.001451 -0.017183 0.014545 0.022898 0.004479 0.004791 -0.031130 0.002725 -0.008199 0.000385 -0.010215 -0.011807 -0.019769 -0.020127 0.003372 0.000983 -0.001814 0.000698 -0.007546 -0.004144 -0.010703 0.003241 0.014348 0.002701 0.000682 0.005449 -0.007784 0.005442 0.003757 0.103351 0.009276 -0.010877 0.071588 -0.002764 0.013619 0.070361 -0.003762 -0.004324 0.073630 0.079943 0.049549 -0.067048 0.001923 -0.068037 -0.037852 -0.064184 0.042361 -0.047823 0.016294 0.017585 -0.154056 -0.001400 -0.004739 0.005949 -0.003947 -0.006056 0.001593 -0.004941 -0.001050 0.004625 -0.006824 -0.006950 -0.003004 -0.002396 -0.006001 0.015198 0.004767 0.008903 0.002483 -0.016081 -0.007151 -0.005831 0.007247 -0.011967 -0.015486 -0.017523 -0.020776 0.003068 0.006754 0.000905 -0.005649 -0.007063 -0.005035 -0.006682 0.000869 0.014374 0.002860 -0.001629 0.001912 -0.011274 0.006264 0.004660 0.103985 0.009073 -0.011386 0.072163 -0.003384 0.014172 0.070935 -0.003327 -0.003934 0.073981 0.082562 0.049333 -0.071780 0.000202 -0.069473 -0.040003 -0.066144 0.041935 -0.049907 0.015698 0.018165 -0.158492 -0.006387 -0.006094 0.009870 -0.008092 -0.005662 0.015584 0.003789 -0.000992 0.011600 -0.007443 -0.010436 0.000463 -0.010875 0.019146 0.015271 -0.033414 0.017988 0.000533 0.015958 -0.030324 0.001415 0.020673 -0.017311 -0.023914 -0.018836 -0.019602 0.000216 0.019987 0.007155 -0.019485 -0.005992 -0.007255 0.002687 -0.003327 0.015418 0.003472 -0.006986 -0.005504 -0.018593 0.006423 0.004925 0.103763 0.008851 -0.011654 0.071959 -0.003667 0.014251 0.070699 -0.003217 -0.003928 0.073780 0.082643 0.048997 -0.072511 -0.000450 -0.069790 -0.039767 -0.066644 0.041446 -0.049963 0.015253 0.017855 -0.159024 -0.006547 -0.005710 0.009402 -0.007560 -0.004943 0.015354 0.003664 -0.000517 0.012364 -0.007126 -0.010436 0.001441 -0.006649 0.017168 0.014377 -0.029026 0.013611 -0.000980 0.017048 -0.024374 0.001615 0.012750 -0.012563 -0.025993 -0.018726 -0.020381 0.003909 0.017998 0.006861 -0.018022 -0.003085 -0.008987 0.001600 -0.002126 0.014296 0.002646 -0.009806 -0.006124 -0.016649 0.007391 0.005678 0.103717 0.008791 -0.012336 0.072004 -0.003937 0.014520 0.070599 -0.002442 -0.003843 0.073816 0.083309 0.048079 -0.074113 -0.001812 -0.070610 -0.038562 -0.067506 0.040032 -0.049539 0.014471 0.016919 -0.159775 -0.005984 -0.005879 0.007472 -0.007522 -0.003601 0.017045 0.004384 -0.001353 0.014376 -0.006661 -0.007933 0.004204 0.008629 0.011385 0.011500 -0.016014 0.002505 -0.004618 0.015981 -0.009830 0.003296 -0.012529 0.001672 -0.029974 -0.022476 -0.021819 0.001644 0.013261 0.006605 -0.013334 0.005866 -0.013790 -0.000686 0.002762 0.011306 0.001011 -0.017964 -0.007705 -0.010082 0.008689 0.007591 0.103882 0.008173 -0.013087 0.072461 -0.004972 0.015533 0.070823 -0.001446 -0.003157 0.074030 0.084049 0.046735 -0.076911 -0.005138 -0.071749 -0.035644 -0.069799 0.037704 -0.048207 0.012306 0.015519 -0.160885 -0.006156 -0.008331 0.003192 -0.008321 -0.002282 0.018752 0.003089 -0.003172 0.019851 -0.005402 -0.005520 0.010669 0.038735 0.003358 0.008066 0.010090 -0.020864 -0.015009 0.017486 0.021460 0.002901 -0.059399 0.033517 -0.040486 -0.024253 -0.031751 -0.001506 0.003240 0.006256 -0.003713 0.022884 -0.022999 -0.004685 0.011779 0.005942 -0.001057 -0.035634 -0.010703 0.003476 0.010850 0.009685 0.103608 0.006429 -0.016312 0.073108 -0.007573 0.015749 0.070894 0.000092 -0.003498 0.074220 0.084896 0.042202 -0.082907 -0.012233 -0.075621 -0.030641 -0.074814 0.031323 -0.046274 0.007350 0.010959 -0.163720 -0.002008 -0.010499 -0.007399 -0.010274 0.002919 0.020122 0.002291 -0.004623 0.029229 -0.005853 0.002100 0.023737 0.098028 -0.012344 0.001201 0.060123 -0.070152 -0.037336 0.030864 0.078756 0.003354 -0.149895 0.096514 -0.058344 -0.033120 -0.032637 -0.006680 -0.017079 0.003720 0.014720 0.055705 -0.043891 -0.011173 0.030647 -0.005913 -0.002053 -0.074429 -0.018437 0.032335 0.010407 0.008643 0.103783 0.007735 -0.015029 0.072898 -0.005905 0.015565 0.071016 -0.000040 -0.003472 0.073970 0.085224 0.043885 -0.080855 -0.009057 -0.074350 -0.032270 -0.072433 0.033656 -0.046845 0.009811 0.012584 -0.162663 -0.004955 -0.009164 -0.002255 -0.009263 0.001961 0.018900 0.000897 -0.005284 0.027510 -0.004307 0.000997 0.019879 0.076556 -0.007068 0.004674 0.041758 -0.051417 -0.029515 0.026060 0.057356 0.006249 -0.115961 0.071137 -0.052538 -0.036042 -0.030810 -0.009347 -0.008958 0.004125 0.007910 0.043806 -0.036098 -0.009157 0.023092 -0.001625 -0.002109 -0.058425 -0.015592 0.020767 0.010417 0.008845 0.103581 0.007240 -0.015445 0.072667 -0.006490 0.015521 0.070683 -0.000143 -0.003547 0.073897 0.084850 0.043475 -0.080811 -0.009664 -0.074540 -0.032135 -0.072922 0.033237 -0.046776 0.009170 0.012229 -0.162697 -0.005077 -0.009454 -0.002652 -0.009770 0.001792 0.019012 0.000846 -0.005146 0.027145 -0.003545 0.001811 0.019659 0.077200 -0.006998 0.004939 0.041476 -0.052078 -0.030029 0.029255 0.059116 0.004868 -0.116308 0.073208 -0.051961 -0.035021 -0.031482 -0.006695 -0.010056 0.003748 0.007242 0.044380 -0.036507 -0.009070 0.023514 -0.002321 -0.002223 -0.059350 -0.015464 0.021357 0.010873 0.009394 0.103532 0.006928 -0.015893 0.072847 -0.006991 0.015706 0.070704 0.000146 -0.003438 0.074141 0.084836 0.042806 -0.080945 -0.010611 -0.074933 -0.031003 -0.073641 0.032457 -0.046029 0.008197 0.011589 -0.162676 -0.003730 -0.009893 -0.003800 -0.009586 0.001204 0.018606 0.002313 -0.003780 0.025416 -0.004741 0.001351 0.019324 0.077450 -0.006529 0.004656 0.041688 -0.054564 -0.031519 0.032510 0.059831 0.003045 -0.116954 0.078767 -0.051708 -0.037420 -0.031022 -0.005885 -0.012312 0.003131 0.006238 0.046385 -0.037479 -0.008194 0.026085 -0.003778 -0.000181 -0.061427 -0.014928 0.023432 0.011131 0.009801 0.103758 0.005966 -0.017073 0.073425 -0.008272 0.015539 0.071072 0.000175 -0.003699 0.074622 0.084431 0.040997 -0.081304 -0.013023 -0.076231 -0.028696 -0.075567 0.030382 -0.044538 0.005832 0.009831 -0.162706 0.000416 -0.007968 -0.008410 -0.009357 0.002795 0.018979 0.004490 -0.004088 0.023383 -0.004823 0.002313 0.016538 0.078630 -0.004540 0.004540 0.041904 -0.057809 -0.037566 0.036475 0.065173 0.005245 -0.120942 0.086964 -0.051740 -0.034632 -0.031881 -0.004412 -0.017337 0.001176 0.003939 0.050366 -0.040106 -0.006640 0.030006 -0.007333 0.003284 -0.065867 -0.014243 0.027229 0.012681 0.010702 0.103594 0.005277 -0.019093 0.074160 -0.009555 0.015369 0.071406 0.001371 -0.004036 0.074959 0.084691 0.037556 -0.082044 -0.016722 -0.078606 -0.024091 -0.078269 0.026417 -0.041563 0.002175 0.006462 -0.162889 0.003006 -0.008897 -0.012206 -0.007373 0.005209 0.020582 0.007461 -0.003309 0.020656 -0.002805 0.004412 0.009595 0.079326 -0.004627 0.001451 0.041742 -0.064613 -0.047304 0.046842 0.075946 0.004990 -0.126362 0.104279 -0.046509 -0.041670 -0.028626 -0.006711 -0.025649 -0.002458 -0.001086 0.059286 -0.045501 -0.003236 0.038754 -0.013981 0.011058 -0.074208 -0.012605 0.035184 0.015514 0.014796 0.102546 0.003704 -0.020553 0.075106 -0.012221 0.017310 0.071773 0.003565 -0.002226 0.075282 0.084816 0.033092 -0.084168 -0.024389 -0.080700 -0.016063 -0.083793 0.020774 -0.036671 -0.005414 0.002137 -0.164360 0.014812 -0.008288 -0.020691 -0.003774 0.009464 0.017996 0.007895 -0.004693 0.018438 -0.006325 0.005237 0.004836 0.080575 -0.000362 -0.004105 0.045097 -0.073816 -0.072023 0.069197 0.087234 0.008589 -0.139247 0.136768 -0.039707 -0.047115 -0.042383 -0.010344 -0.041055 -0.007002 -0.012516 0.076658 -0.055108 0.004786 0.055233 -0.024741 0.029651 -0.093733 -0.006938 0.051644 0.019832 0.019481 0.100498 0.000527 -0.024938 0.077981 -0.017171 0.017961 0.073051 0.006955 -0.001143 0.076876 0.083981 0.021618 -0.086858 -0.040456 -0.086713 -0.001051 -0.095281 0.006632 -0.027351 -0.021172 -0.009030 -0.167994 0.037017 -0.004484 -0.038926 -0.005476 0.003825 0.014148 0.010344 -0.012939 0.010195 -0.008968 0.020834 -0.018144 0.085696 0.002639 -0.016417 0.056542 -0.080386 -0.130098 0.123581 0.116735 -0.012573 -0.175606 0.199710 -0.009032 -0.042658 -0.042215 -0.000319 -0.064189 -0.016117 -0.038177 0.107019 -0.083456 0.027106 0.084142 -0.048425 0.074871 -0.144658 0.000411 0.092212 0.018273 0.017643 0.101233 0.001966 -0.023299 0.076499 -0.015062 0.017787 0.072193 0.005749 -0.001657 0.075866 0.084615 0.026312 -0.086310 -0.033682 -0.084397 -0.007174 -0.090424 0.012480 -0.031281 -0.014581 -0.004510 -0.166685 0.028148 -0.003584 -0.029537 -0.003933 0.007837 0.016583 0.008748 -0.011643 0.014411 -0.006791 0.013456 -0.006362 0.082810 0.001749 -0.011227 0.050236 -0.081053 -0.108010 0.099636 0.106363 -0.002143 -0.158659 0.175722 -0.024381 -0.047835 -0.044407 -0.001198 -0.055816 -0.012930 -0.027735 0.095412 -0.071083 0.016486 0.072917 -0.038591 0.055274 -0.121726 -0.002195 0.073495 0.019092 0.018306 0.100720 0.001246 -0.024351 0.077181 -0.016162 0.017644 0.072456 0.006312 -0.001615 0.076386 0.083920 0.023713 -0.085990 -0.036221 -0.085535 -0.005155 -0.092341 0.009975 -0.029472 -0.017800 -0.007019 -0.167227 0.030654 -0.003284 -0.030675 -0.005252 0.005844 0.015997 0.010904 -0.008984 0.009624 -0.006035 0.013109 -0.012027 0.066832 0.011324 -0.005443 0.038693 -0.067024 -0.113590 0.107472 0.095430 -0.006409 -0.139615 0.162771 -0.014804 -0.048368 -0.040709 -0.001012 -0.052421 -0.013183 -0.040016 0.089218 -0.069727 0.022458 0.075868 -0.040802 0.064390 -0.115996 0.004118 0.072609 0.021545 0.020530 0.099161 0.000098 -0.025983 0.078803 -0.018228 0.017904 0.073297 0.008276 -0.000750 0.077385 0.082656 0.017191 -0.085795 -0.043045 -0.088091 0.000491 -0.097374 0.003589 -0.024581 -0.026421 -0.013369 -0.169873 0.038894 -0.001033 -0.037818 -0.007498 0.005188 0.014231 0.017605 -0.007298 -0.007625 -0.004954 0.016671 -0.034782 0.023769 0.040304 0.014026 -0.003466 -0.027016 -0.132272 0.131093 0.056184 -0.017557 -0.082827 0.129972 0.012426 -0.050950 -0.039209 0.011288 -0.041176 -0.013605 -0.075610 0.070033 -0.067364 0.040968 0.082276 -0.046466 0.092305 -0.100306 0.022651 0.071531 0.024708 0.023323 0.095287 -0.002394 -0.028378 0.081243 -0.022010 0.017254 0.074341 0.010651 0.000304 0.079165 0.078839 0.003695 -0.085236 -0.057851 -0.093369 0.009388 -0.108571 -0.009844 -0.016687 -0.044162 -0.026323 -0.177780 0.072671 0.017151 -0.049219 -0.009288 0.013469 0.009394 0.032699 0.004146 -0.044949 -0.011786 0.017486 -0.078489 -0.063034 0.100515 0.044082 -0.093546 0.042491 -0.188873 0.173660 -0.035247 -0.058672 0.037624 0.055375 0.092013 -0.035060 -0.018209 0.059911 -0.014836 -0.012555 -0.147829 0.021081 -0.066818 0.083868 0.088182 -0.059417 0.143169 -0.077577 0.054950 0.075874 0.022639 0.021324 0.098290 -0.001328 -0.027704 0.080521 -0.020271 0.017219 0.074367 0.009029 -0.000841 0.078739 0.080840 0.011069 -0.085184 -0.049522 -0.090882 0.005042 -0.102342 -0.002536 -0.020547 -0.034179 -0.019366 -0.172393 0.053502 0.008558 -0.045203 -0.008445 0.007891 0.011112 0.023860 -0.002073 -0.022625 -0.008875 0.016422 -0.053112 -0.013610 0.065669 0.027199 -0.042803 0.000758 -0.157466 0.150297 0.019568 -0.032930 -0.029772 0.098131 0.045385 -0.044183 -0.026079 0.027566 -0.031426 -0.013971 -0.105403 0.050834 -0.067255 0.058499 0.085747 -0.052234 0.115293 -0.089992 0.036331 0.072849 0.022864 0.021400 0.097786 -0.001684 -0.028034 0.080828 -0.020618 0.016971 0.074210 0.009224 -0.000916 0.078902 0.079072 0.009922 -0.086745 -0.049474 -0.091156 0.001959 -0.102332 -0.002887 -0.021694 -0.035269 -0.021441 -0.174733 0.052595 0.011874 -0.039080 -0.008386 0.009764 0.009974 0.023066 0.001909 -0.019754 -0.004461 0.013885 -0.049979 -0.012830 0.058087 0.043395 -0.032704 0.003135 -0.153144 0.119712 0.015562 -0.045643 -0.020899 0.075197 0.039921 -0.046687 -0.026440 0.026368 -0.020710 -0.010705 -0.102270 0.028527 -0.056187 0.051176 0.089008 -0.044309 0.116267 -0.068013 0.044370 0.072259 0.024141 0.022396 0.096008 -0.001905 -0.027930 0.081175 -0.020792 0.017174 0.073510 0.010369 -0.000236 0.078980 0.074466 0.007397 -0.092089 -0.048482 -0.091168 -0.008148 -0.101572 -0.002851 -0.025849 -0.037822 -0.026758 -0.182451 0.049170 0.022023 -0.024346 -0.009715 0.011405 0.004330 0.021046 0.015685 -0.007928 0.009283 0.007934 -0.039708 -0.009184 0.032504 0.086900 -0.003843 0.009791 -0.143265 0.029819 -0.002080 -0.081784 0.000989 0.006910 0.019130 -0.058998 -0.030543 0.030817 0.012309 0.000350 -0.092783 -0.038956 -0.021912 0.032385 0.098726 -0.020743 0.122261 0.000951 0.070652 0.072853 0.025044 0.023598 0.092787 -0.003717 -0.028020 0.081680 -0.022420 0.016865 0.072126 0.010971 0.000500 0.079573 0.063290 0.001338 -0.102805 -0.047981 -0.091935 -0.029069 -0.101601 -0.003378 -0.034224 -0.044348 -0.037670 -0.198619 0.041768 0.041498 0.000149 -0.010918 0.020295 -0.006557 0.016580 0.044115 0.010118 0.035145 -0.005057 -0.022169 -0.008448 -0.014784 0.160597 0.063517 0.032564 -0.120440 -0.163415 -0.057962 -0.167792 0.051269 -0.133610 -0.029546 -0.056868 -0.029435 0.042759 0.077926 0.022725 -0.071472 -0.184840 0.048425 0.009580 0.111128 0.019954 0.146028 0.147920 0.129974 0.087296 0.025048 0.023441 0.091823 -0.004077 -0.028162 0.081826 -0.022802 0.016570 0.071512 0.010728 0.000467 0.079636 0.060025 -0.000083 -0.105843 -0.046741 -0.091989 -0.033590 -0.101314 -0.003591 -0.037884 -0.045797 -0.039517 -0.201274 0.039252 0.044268 0.006330 -0.005642 0.019112 -0.006534 0.011856 0.046071 0.020000 0.040243 -0.004682 -0.019280 -0.006180 -0.024436 0.154357 0.069901 0.033667 -0.116343 -0.156234 -0.053465 -0.177353 0.045561 -0.140589 -0.032057 -0.061667 -0.025127 0.045837 0.089530 0.025459 -0.066991 -0.194960 0.050547 0.003643 0.110311 0.029823 0.158443 0.142958 0.122216 0.083741 0.024703 0.022704 0.090222 -0.005351 -0.028583 0.082923 -0.024193 0.015464 0.070454 0.009521 0.000188 0.080736 0.049680 -0.004581 -0.114535 -0.043247 -0.092566 -0.046798 -0.100816 -0.004211 -0.048378 -0.050310 -0.045124 -0.208278 0.034245 0.048672 0.024685 0.006742 0.015486 -0.008943 -0.001696 0.052973 0.049232 0.049937 -0.000593 -0.010132 -0.004393 -0.053782 0.139629 0.094910 0.051839 -0.104690 -0.134626 -0.039377 -0.213322 0.024955 -0.161873 -0.032758 -0.058244 -0.017929 0.040283 0.123629 0.033818 -0.051966 -0.226491 0.056432 -0.013813 0.105356 0.053649 0.200812 0.125689 0.097394 0.074637 0.026149 0.022676 0.086564 -0.004822 -0.026890 0.084355 -0.024040 0.015223 0.067412 0.008919 0.001354 0.082196 0.030229 -0.012722 -0.133033 -0.033016 -0.092529 -0.075660 -0.097425 -0.002893 -0.071101 -0.056760 -0.053776 -0.223395 0.026566 0.059475 0.063668 0.023776 0.009733 -0.019697 -0.023808 0.063431 0.106300 0.071782 0.001681 0.001863 -0.011301 -0.114846 0.092281 0.153846 0.102742 -0.064966 -0.082221 -0.013199 -0.286060 -0.032003 -0.217750 -0.037510 -0.051959 0.007292 0.061918 0.192798 0.053498 -0.017648 -0.289261 0.072648 -0.052879 0.084370 0.081553 0.280416 0.088181 0.043298 0.054978 0.026987 0.020437 0.077982 -0.002988 -0.023059 0.083791 -0.022410 0.013718 0.058148 0.005333 0.001574 0.080822 -0.013173 -0.032801 -0.175859 -0.009856 -0.096958 -0.142306 -0.091940 0.000681 -0.122877 -0.071044 -0.070873 -0.257926 0.016860 0.091846 0.149566 0.033932 -0.004659 -0.080216 -0.061786 0.079092 0.201517 0.133792 0.003798 0.017663 -0.050432 -0.239990 -0.004764 0.293170 0.241483 0.097331 0.039638 0.056460 -0.433418 -0.169440 -0.321680 -0.022277 0.015335 0.055969 0.276253 0.329871 0.105580 0.064008 -0.413169 0.114732 -0.150807 0.011389 0.089811 0.281752 -0.000067 -0.085163 0.001618 0.026848 0.022098 0.081528 -0.003922 -0.023851 0.084640 -0.023407 0.014972 0.062156 0.006723 0.002382 0.081976 0.003298 -0.024318 -0.158910 -0.019040 -0.094112 -0.116285 -0.093987 -0.000164 -0.102706 -0.065562 -0.063905 -0.244314 0.022732 0.080926 0.112377 0.033251 0.001566 -0.051841 -0.048076 0.075288 0.169594 0.101479 0.001040 0.010550 -0.033003 -0.192125 0.036038 0.242272 0.187722 0.021624 -0.007216 0.028181 -0.382206 -0.114987 -0.281520 -0.029367 -0.008977 0.028566 0.165225 0.278857 0.084135 0.032198 -0.368956 0.098187 -0.111434 0.038258 0.089386 0.314927 0.033414 -0.034454 0.024227 0.026953 0.020864 0.079797 -0.003020 -0.023166 0.084165 -0.022601 0.014195 0.060651 0.006049 0.002229 0.080905 -0.001786 -0.029930 -0.164054 -0.013263 -0.093293 -0.118795 -0.093013 -0.000932 -0.113316 -0.069139 -0.062997 -0.239152 0.014136 0.074928 0.104551 0.040265 0.007152 -0.046084 -0.041171 0.067690 0.168055 0.099062 0.004800 0.003073 -0.017716 -0.160072 0.020518 0.198234 0.169837 0.034595 0.006137 0.025808 -0.395433 -0.089148 -0.250916 0.015666 -0.005779 0.044562 0.193700 0.267788 0.086250 0.015305 -0.343901 0.089071 -0.112099 0.031737 0.078982 0.311349 0.010178 -0.065062 0.016604 0.026493 0.018389 0.076367 -0.001086 -0.019949 0.084728 -0.020588 0.012863 0.058201 0.003542 0.002793 0.079367 -0.018213 -0.045553 -0.179196 0.003791 -0.089934 -0.125702 -0.090578 -0.002227 -0.145081 -0.080216 -0.059343 -0.222967 -0.005550 0.062723 0.085786 0.057618 0.019719 -0.037086 -0.026623 0.042913 0.161746 0.099411 0.018436 -0.025786 0.011407 -0.068173 -0.027676 0.080860 0.115848 0.109322 0.045617 0.025935 -0.428999 -0.011997 -0.154192 0.130131 0.009212 0.057664 0.316536 0.231694 0.095367 -0.030791 -0.273416 0.067533 -0.116181 0.014209 0.055808 0.246072 -0.055587 -0.156620 -0.008791 0.025236 0.013567 0.069144 0.002112 -0.014752 0.084970 -0.015990 0.009716 0.054139 -0.000309 0.002824 0.075815 -0.052223 -0.076310 -0.214599 0.038270 -0.084301 -0.143151 -0.085140 -0.006178 -0.214839 -0.101513 -0.054111 -0.195670 -0.044905 0.049483 0.049760 0.077323 0.049022 -0.059978 -0.004342 -0.012294 0.143195 0.097922 0.036285 -0.101708 0.056465 0.098736 -0.118098 -0.156075 -0.003524 0.346184 0.102602 0.028671 -0.424741 0.147976 0.030971 0.349433 0.027085 0.040771 0.634115 0.153048 0.125752 -0.111756 -0.148474 0.037833 -0.145138 0.039843 0.059198 0.003008 -0.158911 -0.331359 -0.080085 0.025321 0.015115 0.072457 0.000459 -0.017090 0.085113 -0.018403 0.010657 0.055748 0.000627 0.002613 0.077413 -0.038310 -0.063961 -0.198996 0.023446 -0.086930 -0.135423 -0.087976 -0.004671 -0.184873 -0.093214 -0.056357 -0.206319 -0.029016 0.052878 0.065154 0.071992 0.036273 -0.041652 -0.013210 0.010376 0.153306 0.095120 0.030999 -0.066938 0.036849 0.028874 -0.085236 -0.057503 0.047154 0.223929 0.083935 0.028855 -0.438747 0.082269 -0.045557 0.261391 0.032977 0.059633 0.521232 0.186340 0.111138 -0.079412 -0.198579 0.048483 -0.129404 0.018261 0.052711 0.098413 -0.121383 -0.261192 -0.047154 0.024550 0.013783 0.072291 0.001183 -0.015292 0.084621 -0.016712 0.009601 0.056816 0.000356 0.002460 0.075831 -0.042670 -0.075883 -0.204537 0.032099 -0.079110 -0.123455 -0.082205 -0.006455 -0.202504 -0.100008 -0.050295 -0.190047 -0.024717 0.032551 0.036692 0.072546 0.048933 -0.019498 -0.005021 -0.003199 0.107364 0.072214 0.054365 -0.031745 0.069866 0.068808 -0.058611 -0.062303 -0.035133 0.195908 0.035487 0.046958 -0.398547 0.068727 -0.011166 0.254299 0.048636 0.090248 0.338023 0.134168 0.123026 -0.052461 -0.125353 0.048163 -0.095520 0.017292 -0.000818 0.206493 -0.118132 -0.261546 -0.051412 0.022532 0.010992 0.070571 0.002268 -0.010508 0.081927 -0.012855 0.007117 0.060401 -0.000123 0.002425 0.069637 -0.056750 -0.108651 -0.227044 0.055558 -0.055832 -0.092048 -0.062848 -0.012342 -0.260028 -0.118252 -0.033526 -0.147051 -0.013000 -0.033048 -0.051906 0.071787 0.087551 0.051408 0.015762 -0.051863 -0.043003 0.001917 0.131750 0.059751 0.158731 0.170038 0.019274 -0.089038 -0.305383 0.074308 -0.068651 0.096777 -0.226967 0.041534 0.096266 0.222424 0.150857 0.240769 -0.215173 -0.041118 0.159956 0.026807 0.118368 0.067913 0.033806 -0.068257 -0.196278 0.569973 -0.108422 -0.264123 -0.077069 0.022265 0.010988 0.071640 0.001869 -0.010086 0.079307 -0.012540 0.006464 0.065206 0.000477 0.001293 0.065372 -0.057593 -0.118766 -0.225253 0.064940 -0.047045 -0.087214 -0.050822 -0.006486 -0.261684 -0.127432 -0.031855 -0.142907 0.012842 -0.021551 -0.043536 0.025238 0.051850 0.043306 0.002943 -0.033055 -0.116559 -0.005513 0.111625 0.085640 0.049296 0.055265 -0.028466 -0.000508 -0.183866 0.038795 0.017304 0.046219 -0.156451 -0.013064 0.082606 0.175505 0.132277 0.186437 -0.019983 -0.083719 0.166933 0.069578 0.168052 0.078562 0.054577 -0.062670 -0.141319 0.429503 -0.083641 -0.204212 -0.096377 0.021744 0.011937 0.072924 0.001066 -0.009371 0.074790 -0.012530 0.006521 0.072462 0.001263 -0.000089 0.057853 -0.058832 -0.132711 -0.224407 0.078679 -0.032070 -0.082866 -0.031262 0.003037 -0.266722 -0.141405 -0.029303 -0.138681 0.057452 -0.007599 -0.039364 -0.046140 -0.000287 0.021261 -0.041194 -0.023829 -0.287480 -0.017185 0.090702 0.112388 -0.126857 -0.120135 -0.085350 0.133489 -0.007973 -0.000781 0.174894 -0.019948 0.062104 -0.108127 0.054709 0.124566 0.018680 0.012174 0.467035 -0.154074 0.179107 0.121426 0.253151 0.096757 0.081638 0.045671 0.035540 0.000592 -0.048480 -0.107170 -0.143388 0.020907 0.012062 0.071422 0.000899 -0.009590 0.073559 -0.011620 0.006181 0.077249 0.001979 -0.001967 0.052261 -0.048841 -0.118814 -0.212229 0.073513 -0.042340 -0.129849 -0.033239 0.017367 -0.259090 -0.135212 -0.037956 -0.160023 0.018056 0.008464 -0.035316 -0.061318 -0.018744 0.032812 -0.004618 0.029104 -0.214633 -0.019367 0.004658 0.044484 -0.053337 -0.079007 -0.102661 0.010391 0.085317 0.095212 0.050371 -0.108077 0.120044 0.045894 0.034723 0.051451 0.072718 0.084772 0.240011 -0.097407 0.095780 0.064419 0.171246 0.078514 0.115096 -0.020915 -0.030072 0.167308 0.019900 -0.010372 -0.091527 0.019576 0.013002 0.071427 0.000240 -0.009550 0.073736 -0.011297 0.006660 0.083626 0.002255 -0.003377 0.047632 -0.039374 -0.102990 -0.200876 0.066360 -0.053178 -0.181568 -0.035321 0.033273 -0.250872 -0.128766 -0.046918 -0.182331 -0.018952 0.025739 -0.039579 -0.076863 -0.043433 0.041530 0.038300 0.089571 -0.141985 -0.021936 -0.090830 -0.032386 0.019867 -0.033488 -0.119822 -0.105486 0.190774 0.193953 -0.083954 -0.202598 0.184109 0.216415 -0.002586 -0.014462 0.148361 0.161196 -0.010122 -0.053075 0.010295 0.007973 0.074106 0.064922 0.157102 -0.103878 -0.103170 0.345972 0.093421 0.096685 -0.033059 0.018999 0.012797 0.071380 -0.000306 -0.009543 0.075478 -0.010043 0.006233 0.084628 0.003094 -0.003251 0.044867 -0.043553 -0.069526 -0.213295 0.051520 -0.075470 -0.247169 -0.032986 0.050752 -0.259200 -0.115826 -0.071242 -0.219910 -0.049478 -0.021401 -0.005767 -0.016042 0.000295 0.061545 0.060058 0.079631 0.018566 -0.062036 -0.090319 0.031126 0.080892 0.003849 -0.121827 0.049614 0.080162 0.118375 -0.153547 0.030962 0.111521 -0.001962 -0.093471 -0.136168 -0.064410 -0.049891 0.480230 0.010786 -0.053779 0.132132 0.034794 0.009412 0.118464 0.105906 0.110752 -0.148663 0.134526 0.153045 0.003686 0.018963 0.012927 0.071578 -0.000306 -0.009468 0.075554 -0.009960 0.006341 0.084866 0.003159 -0.003221 0.044865 -0.043647 -0.068522 -0.213626 0.051198 -0.076020 -0.249271 -0.032930 0.051391 -0.259278 -0.115535 -0.071811 -0.221183 -0.050338 -0.022592 -0.005102 -0.012690 0.001447 0.062686 0.060187 0.079548 0.024013 -0.063215 -0.090103 0.032983 0.082461 0.004670 -0.121907 0.054510 0.077416 0.114991 -0.155785 0.037455 0.109506 -0.008491 -0.096028 -0.140746 -0.074130 -0.059193 0.498690 0.012848 -0.055550 0.136289 0.033741 0.007933 0.117514 0.114120 0.118620 -0.167117 0.135842 0.154758 0.004696 0.019296 0.012596 0.071407 -0.000183 -0.008520 0.076321 -0.008428 0.006097 0.081894 0.003772 -0.001516 0.044484 -0.053066 -0.032143 -0.227482 0.040799 -0.098848 -0.281530 -0.030250 0.067934 -0.248735 -0.106633 -0.097900 -0.257028 -0.041892 -0.056847 0.044641 0.027704 0.046492 0.049521 0.014513 -0.010477 0.113866 -0.053755 -0.008254 0.066637 0.063155 0.009092 -0.034893 0.123773 -0.008380 0.068532 -0.090929 0.175922 0.110416 -0.135208 -0.057980 -0.153142 0.111998 0.125315 -0.024337 0.027752 -0.100040 0.176438 0.035142 -0.012485 0.051602 -0.084209 -0.068880 0.277695 0.136652 0.118820 -0.006307 0.019327 0.012430 0.071732 -0.000244 -0.008337 0.077136 -0.008013 0.005950 0.081187 0.003914 -0.001126 0.044827 -0.055794 -0.019988 -0.232838 0.037081 -0.106321 -0.292068 -0.029450 0.073173 -0.245550 -0.103693 -0.106362 -0.268760 -0.038507 -0.067545 0.064873 0.039353 0.060566 0.044340 0.001839 -0.040823 0.146290 -0.049131 0.017571 0.077577 0.056023 0.010018 -0.005036 0.144725 -0.035813 0.053637 -0.068804 0.221511 0.109422 -0.177633 -0.042638 -0.156743 0.172522 0.180626 -0.191820 0.032857 -0.115793 0.190269 0.034421 -0.019244 0.028816 -0.146916 -0.124822 0.411833 0.136123 0.106966 -0.009123 0.019400 0.011960 0.072058 -0.000616 -0.008010 0.077191 -0.008141 0.005727 0.078344 0.003529 0.000289 0.045838 -0.060928 0.001590 -0.228509 0.030328 -0.118941 -0.292192 -0.030866 0.080139 -0.212753 -0.101610 -0.120353 -0.284917 -0.021216 -0.051373 0.090265 0.043617 0.062625 0.015079 -0.033392 -0.090631 0.168358 -0.013679 0.062613 0.050639 0.012463 0.015621 0.049935 0.051842 -0.027782 0.033125 0.017667 0.144647 0.134361 -0.089981 0.074550 -0.111211 0.072826 0.083597 0.008512 0.013527 -0.130527 0.117626 0.024356 -0.011897 -0.002494 -0.048881 -0.034198 0.194447 0.119754 0.050352 -0.003702 0.019973 0.011212 0.072440 -0.000529 -0.008097 0.077409 -0.007933 0.005186 0.075701 0.003548 0.001364 0.046754 -0.064792 0.022251 -0.225782 0.024114 -0.130998 -0.292554 -0.031773 0.085939 -0.182571 -0.099099 -0.133895 -0.300693 -0.004508 -0.033996 0.112808 0.048076 0.061722 -0.019772 -0.070458 -0.139684 0.193507 0.019029 0.106228 0.024331 -0.028119 0.020788 0.110034 -0.037153 -0.017461 0.009013 0.105247 0.070700 0.155471 -0.012186 0.191516 -0.068576 -0.045703 -0.017446 0.245654 0.000288 -0.143230 0.049361 0.014314 -0.006798 -0.036348 0.063680 0.063049 -0.049319 0.103982 -0.008350 0.003133 0.019958 0.010883 0.073714 -0.000099 -0.007077 0.076564 -0.007792 0.004956 0.075808 0.003525 0.002090 0.048586 -0.062977 0.013571 -0.191845 0.020303 -0.124337 -0.269834 -0.035092 0.079224 -0.146290 -0.100325 -0.124983 -0.280943 -0.008082 0.018548 0.079005 0.038923 0.012877 -0.034131 -0.044721 -0.082081 0.158842 0.023601 0.046088 0.003393 -0.029726 0.051633 0.132391 -0.072835 -0.015279 0.004942 0.107130 0.011907 0.146528 0.047758 0.155250 -0.034867 0.028767 0.045504 0.043269 0.003594 -0.106754 0.014489 -0.006916 -0.000038 -0.031487 -0.013092 -0.002907 0.114221 0.088097 0.010924 0.017647 0.019991 0.009648 0.074842 0.000488 -0.006444 0.075211 -0.007586 0.003927 0.075246 0.003473 0.002382 0.050585 -0.060691 0.002786 -0.150510 0.015479 -0.116868 -0.241539 -0.038955 0.070591 -0.102364 -0.101628 -0.114813 -0.256401 -0.012040 0.085473 0.034549 0.029678 -0.051851 -0.051230 -0.017812 -0.007822 0.111827 0.028991 -0.027197 -0.024115 -0.027088 0.091814 0.159062 -0.119851 -0.009670 -0.004175 0.105168 -0.059401 0.132433 0.129899 0.111490 0.010007 0.120620 0.119131 -0.186427 0.007279 -0.066189 -0.029101 -0.033440 0.007402 -0.026242 -0.107540 -0.080529 0.312765 0.065565 0.036139 0.035576 0.019182 0.008969 0.075280 0.000397 -0.005602 0.073311 -0.007882 0.003468 0.074456 0.003066 0.002544 0.051957 -0.057561 -0.012201 -0.121274 0.012856 -0.106044 -0.204464 -0.042081 0.064697 -0.082704 -0.105031 -0.102922 -0.224818 -0.008631 0.094331 0.003901 0.022391 -0.072401 -0.051234 0.010596 0.043173 0.061970 0.016682 -0.060479 -0.015200 0.006859 0.066104 0.135379 -0.032125 -0.014797 -0.034286 0.065300 -0.034945 0.080049 0.066481 0.034954 0.018196 -0.041337 -0.021868 0.171039 0.021518 -0.015690 -0.001047 -0.042500 -0.001115 -0.035480 0.059561 0.054792 -0.042232 0.032257 0.075032 0.067200 0.019222 0.008741 0.075191 0.000745 -0.005182 0.072365 -0.007612 0.003346 0.073877 0.003275 0.002673 0.052298 -0.055996 -0.017637 -0.110423 0.012147 -0.101882 -0.190538 -0.042888 0.062496 -0.075260 -0.105815 -0.098376 -0.212998 -0.007890 0.097627 -0.007132 0.019663 -0.080733 -0.052032 0.022958 0.062576 0.039481 0.011274 -0.073769 -0.012320 0.023009 0.058111 0.125232 0.000622 -0.016195 -0.044293 0.049904 -0.028088 0.058711 0.040927 0.004039 0.023684 -0.116088 -0.080104 0.329260 0.027158 0.003607 0.010290 -0.045578 -0.004412 -0.039418 0.132678 0.112346 -0.196114 0.018286 0.090814 0.080139 0.018845 0.008819 0.074834 0.001071 -0.003953 0.071091 -0.007213 0.003609 0.073069 0.003527 0.003113 0.053787 -0.051273 -0.029701 -0.093032 0.011779 -0.092195 -0.150739 -0.045409 0.060266 -0.069149 -0.108277 -0.088250 -0.183325 0.006229 0.065025 -0.025270 0.013087 -0.063557 -0.039081 0.034952 0.075186 -0.007047 0.003533 -0.063531 0.003810 0.057635 0.017621 0.092563 0.088249 -0.016951 -0.064422 0.016500 0.007696 0.019825 -0.033968 -0.055076 0.024478 -0.067143 -0.042282 0.203419 0.041318 0.046098 0.039138 -0.043766 -0.012481 -0.047611 0.080328 0.069242 -0.087428 -0.020005 0.111301 0.111090 0.018298 0.008181 0.075424 0.001135 -0.003625 0.070938 -0.007060 0.003106 0.073119 0.003524 0.002776 0.055893 -0.047429 -0.039959 -0.078404 0.011069 -0.085184 -0.117503 -0.047760 0.057664 -0.063140 -0.110247 -0.080678 -0.158203 0.015894 0.032421 -0.036738 0.006942 -0.051513 -0.027024 0.044078 0.084685 -0.047844 -0.002333 -0.055896 0.016825 0.092218 -0.014070 0.061776 0.160798 -0.012684 -0.080023 -0.012824 0.036818 -0.013456 -0.095213 -0.101184 0.023914 -0.023092 -0.005089 0.091108 0.052122 0.079634 0.065371 -0.042284 -0.019729 -0.053480 0.036888 0.034453 0.002012 -0.054726 0.129874 0.139434 0.018572 0.008409 0.074258 0.001309 -0.003839 0.071566 -0.006900 0.003385 0.072860 0.003865 0.002918 0.056222 -0.043832 -0.038803 -0.082858 0.012978 -0.086011 -0.107343 -0.049322 0.059462 -0.068538 -0.110520 -0.080763 -0.154944 0.024889 0.006738 -0.018192 -0.002649 -0.018775 -0.006398 0.035547 0.040969 -0.042937 0.009575 -0.020896 0.002174 0.050723 0.006696 0.047356 0.070073 0.010622 -0.071164 0.008353 -0.004932 0.003092 -0.001885 -0.051606 0.038277 0.032195 0.036513 -0.040682 0.045167 0.062124 0.012735 -0.034446 -0.010468 -0.030783 -0.020397 -0.010019 0.121651 -0.043295 0.088277 0.123649 0.018344 0.008694 0.073606 0.001001 -0.004008 0.072588 -0.007186 0.003704 0.073071 0.003730 0.003126 0.057037 -0.040528 -0.037372 -0.087196 0.014480 -0.086887 -0.096630 -0.051471 0.061444 -0.073837 -0.111236 -0.080866 -0.151229 0.035875 -0.020859 -0.000116 -0.012621 0.013137 0.013577 0.027169 -0.003536 -0.038402 0.023353 0.013798 -0.014003 0.007490 0.031892 0.029752 -0.020689 0.032728 -0.065895 0.029857 -0.049531 0.017484 0.092613 0.001778 0.050871 0.090559 0.078228 -0.165493 0.037904 0.045870 -0.040009 -0.026637 -0.000735 -0.006166 -0.078962 -0.054665 0.241776 -0.033045 0.044062 0.109217 0.018139 0.008975 0.072803 0.000746 -0.004230 0.073201 -0.007295 0.003984 0.072845 0.003781 0.003303 0.056875 -0.038790 -0.034911 -0.091139 0.016235 -0.087673 -0.093210 -0.051989 0.062194 -0.077658 -0.110025 -0.081431 -0.150083 0.038504 -0.036328 0.012271 -0.014523 0.030028 0.022129 0.019232 -0.026846 -0.019439 0.031847 0.031881 -0.017448 -0.019924 0.038134 0.017850 -0.057626 0.039786 -0.059628 0.044236 -0.046658 0.016000 0.114385 0.035355 0.052415 0.003336 0.011951 0.016049 0.033798 0.031903 -0.058445 -0.011279 0.003796 0.002741 0.008277 0.011250 0.062711 -0.021064 0.005536 0.089160 0.018194 0.008867 0.072547 0.000739 -0.004604 0.073910 -0.007202 0.003863 0.072908 0.003968 0.003169 0.057101 -0.037593 -0.033652 -0.093283 0.017471 -0.088357 -0.090994 -0.052124 0.062329 -0.079685 -0.109072 -0.082025 -0.149135 0.040621 -0.043721 0.020523 -0.015268 0.041242 0.027523 0.013742 -0.042218 -0.007196 0.035975 0.043498 -0.020433 -0.039590 0.043028 0.008687 -0.079498 0.043701 -0.054278 0.052786 -0.045095 0.013219 0.128121 0.057420 0.052004 -0.052006 -0.032184 0.132347 0.031540 0.023140 -0.069067 -0.001882 0.006423 0.008434 0.065147 0.053536 -0.052921 -0.014068 -0.018359 0.077788 0.018005 0.009234 0.072842 0.000684 -0.004470 0.074789 -0.006872 0.004130 0.073329 0.004282 0.003349 0.057139 -0.037711 -0.031712 -0.091984 0.019692 -0.087616 -0.092548 -0.050501 0.060944 -0.078627 -0.105803 -0.081550 -0.147039 0.035153 -0.036024 0.022959 -0.006938 0.033602 0.020873 0.008567 -0.033330 0.014120 0.033490 0.032995 -0.009423 -0.040683 0.028666 0.003939 -0.034031 0.029363 -0.043220 0.049108 0.009469 -0.000921 0.060725 0.053383 0.040298 -0.041271 -0.025059 0.102085 0.032366 0.016960 -0.044607 0.014339 0.004882 -0.002204 0.053511 0.044284 -0.027968 -0.006115 -0.031501 0.056168 0.017139 0.009328 0.072145 0.000073 -0.004845 0.075573 -0.006613 0.004013 0.073088 0.004535 0.003051 0.056053 -0.038604 -0.028442 -0.089660 0.024100 -0.086480 -0.097184 -0.047249 0.056963 -0.076950 -0.099127 -0.081195 -0.143655 0.024856 -0.019164 0.023244 0.011167 0.015051 0.003717 -0.001388 -0.013823 0.060439 0.025976 0.010647 0.011452 -0.043535 -0.008371 -0.002140 0.069328 -0.003290 -0.013295 0.040514 0.137128 -0.029375 -0.089584 0.047693 0.008820 -0.012268 -0.004686 0.050760 0.035235 0.000450 0.010052 0.048425 0.001698 -0.025967 0.027731 0.023726 0.024374 0.009289 -0.059452 0.008508 0.016403 0.008947 0.071561 -0.000191 -0.005500 0.075003 -0.006731 0.003669 0.073149 0.004303 0.002152 0.054994 -0.038145 -0.030361 -0.082675 0.028436 -0.085033 -0.094309 -0.045697 0.053051 -0.073068 -0.097616 -0.078754 -0.135280 0.013249 -0.002481 0.007607 0.017512 0.001220 0.001995 0.001996 0.005648 0.056540 0.023531 -0.004333 -0.000072 -0.015776 0.011917 -0.004395 0.032581 -0.002120 -0.000043 0.012414 0.101382 -0.024220 -0.044044 0.029071 0.012391 0.019502 0.022207 -0.013994 0.027627 -0.000436 -0.006257 0.039697 0.010962 -0.006589 -0.006437 -0.002353 0.092320 0.017386 -0.038856 -0.004658 0.015174 0.009147 0.071667 -0.000811 -0.005628 0.075147 -0.007175 0.003936 0.074016 0.003693 0.001713 0.054451 -0.037863 -0.032094 -0.073040 0.033445 -0.082577 -0.089822 -0.044026 0.048909 -0.067327 -0.096124 -0.075091 -0.123977 -0.002299 0.019146 -0.013470 0.025781 -0.015303 -0.000977 0.007542 0.028654 0.054191 0.019107 -0.024252 -0.014180 0.016474 0.033092 -0.008723 -0.011071 -0.001543 0.020418 -0.022696 0.058235 -0.018242 0.015734 0.006088 0.013990 0.061990 0.052956 -0.102437 0.017361 -0.001030 -0.025717 0.027663 0.023778 0.018507 -0.049228 -0.033976 0.176119 0.027329 -0.014159 -0.020596 0.014145 0.009533 0.071822 -0.001342 -0.005649 0.074773 -0.007757 0.004436 0.074322 0.003037 0.001487 0.053927 -0.037613 -0.034415 -0.067665 0.038889 -0.079978 -0.082562 -0.041714 0.047492 -0.066115 -0.097958 -0.072521 -0.114150 -0.008758 0.022965 -0.022021 0.027920 -0.015952 -0.004021 0.009928 0.026988 0.035882 0.017172 -0.020099 -0.019500 0.030045 0.030221 -0.008907 -0.027844 0.011751 0.029631 -0.031540 0.014568 -0.010600 0.045979 -0.003057 0.013297 -0.019913 -0.006628 0.063629 0.010394 0.005945 -0.034799 0.015305 0.031566 0.028295 0.032756 0.027366 0.012437 0.028868 0.003983 -0.027675 0.014011 0.009639 0.071772 -0.001394 -0.005628 0.074740 -0.007819 0.004563 0.074348 0.002964 0.001473 0.053818 -0.037484 -0.034800 -0.066771 0.040048 -0.079481 -0.081342 -0.041167 0.047273 -0.066116 -0.098242 -0.072023 -0.112400 -0.009277 0.023699 -0.023138 0.028425 -0.016024 -0.004493 0.010461 0.027161 0.033306 0.016795 -0.019095 -0.019917 0.033140 0.030164 -0.008787 -0.031640 0.014888 0.031016 -0.032961 0.005825 -0.009784 0.050965 -0.004610 0.012603 -0.038028 -0.021232 0.097568 0.009293 0.007365 -0.036651 0.012851 0.033155 0.030179 0.049784 0.040012 -0.021020 0.029275 0.007675 -0.028931 0.013849 0.009929 0.071954 -0.001214 -0.005600 0.074198 -0.007786 0.005002 0.074207 0.002960 0.001402 0.053456 -0.036561 -0.037140 -0.065855 0.045862 -0.077089 -0.074820 -0.037636 0.048018 -0.069224 -0.101112 -0.070857 -0.106518 -0.007470 0.016382 -0.016849 0.025700 -0.006071 -0.007374 0.006348 0.013792 0.008077 0.012195 -0.000490 -0.011701 0.027647 0.011532 -0.005352 -0.005698 0.025921 0.030531 -0.022005 -0.013117 0.003660 0.033332 -0.004743 0.005258 -0.033168 -0.015888 0.081154 0.006889 0.016515 -0.026909 0.009169 0.032776 0.022903 0.043240 0.035068 -0.008190 0.025459 0.014658 -0.032609 0.013706 0.009976 0.072483 -0.001039 -0.005799 0.074151 -0.007727 0.005188 0.074487 0.002976 0.001094 0.053490 -0.035663 -0.039561 -0.064733 0.051293 -0.075138 -0.068464 -0.034241 0.048529 -0.071957 -0.103819 -0.070029 -0.100670 -0.004023 0.009379 -0.010841 0.020583 0.002478 -0.009387 0.001281 -0.001648 -0.016845 0.007556 0.018902 -0.003226 0.024668 -0.002986 -0.002620 0.017737 0.034810 0.030915 -0.011769 -0.026581 0.012634 0.014510 -0.004019 -0.002181 -0.025702 -0.013248 0.065203 0.004766 0.025025 -0.017288 0.005804 0.032251 0.016480 0.037191 0.030312 0.004029 0.021911 0.021065 -0.035661 0.013561 0.011005 0.073400 -0.000552 -0.005271 0.073804 -0.007479 0.006493 0.074812 0.003133 0.001400 0.053353 -0.033756 -0.043477 -0.062936 0.062065 -0.070433 -0.056680 -0.027189 0.050459 -0.078009 -0.109046 -0.067461 -0.089364 0.000504 -0.004667 0.000023 0.014743 0.022543 -0.014905 -0.005975 -0.029136 -0.062364 -0.001881 0.054829 0.006961 0.013775 -0.040076 0.001859 0.066202 0.054408 0.029485 0.007538 -0.058157 0.032071 -0.020505 -0.009041 -0.013524 -0.014382 -0.004718 0.039014 0.000326 0.042946 0.002350 -0.000690 0.032028 0.003703 0.024650 0.021538 0.028711 0.014961 0.034786 -0.041765 0.013269 0.010767 0.073631 -0.000398 -0.005285 0.073612 -0.007582 0.006621 0.075115 0.002983 0.001406 0.052933 -0.030029 -0.045166 -0.062788 0.066178 -0.067740 -0.058448 -0.023835 0.051122 -0.080635 -0.109754 -0.065848 -0.088280 0.000367 0.002585 0.005411 0.004480 0.021197 -0.000479 -0.001951 -0.022567 -0.065694 -0.009792 0.042179 0.019448 0.019209 -0.017920 -0.007923 0.053358 0.022779 0.012946 0.011861 -0.041231 0.020930 -0.009005 -0.006203 -0.023168 0.018671 0.021341 -0.026750 -0.007877 0.033740 0.017963 0.003576 0.024656 0.015487 -0.005245 -0.000270 0.084249 0.011516 0.033837 -0.037559 0.013034 0.011121 0.073870 -0.000177 -0.004736 0.073357 -0.007614 0.007355 0.075356 0.002883 0.001976 0.052604 -0.026333 -0.046148 -0.062826 0.070082 -0.064599 -0.060515 -0.020583 0.052315 -0.083171 -0.110270 -0.063739 -0.087481 0.000494 0.010819 0.011768 0.000928 0.018495 0.013779 0.001928 -0.015487 -0.071023 -0.017667 0.028737 0.029121 0.022091 0.006577 -0.018495 0.037799 -0.006480 -0.002571 0.016796 -0.024653 0.011292 0.001328 -0.005553 -0.032876 0.049154 0.037819 -0.085030 -0.015806 0.025435 0.032811 0.007572 0.018006 0.026846 -0.033997 -0.020808 0.136708 0.008357 0.033549 -0.033523 0.012478 0.010733 0.073835 -0.000468 -0.004899 0.073528 -0.008160 0.007333 0.075441 0.002360 0.002104 0.052452 -0.022923 -0.044498 -0.062060 0.069098 -0.063915 -0.066236 -0.019702 0.053594 -0.080511 -0.107287 -0.063293 -0.089407 -0.001949 0.020432 0.011492 -0.001397 0.012880 0.020138 0.006354 0.002431 -0.050693 -0.016826 0.007297 0.027238 0.028579 0.023098 -0.027029 0.008604 -0.023156 -0.006313 0.015190 -0.009757 -0.008807 0.016120 0.011998 -0.032527 -0.035393 -0.026348 0.075085 -0.018823 0.007251 0.035103 0.014171 0.009796 0.029946 0.051878 0.041861 -0.025141 0.008096 0.025058 -0.025533 0.012527 0.010740 0.073905 -0.000361 -0.004850 0.073609 -0.008111 0.007414 0.075573 0.002410 0.002214 0.052486 -0.021993 -0.044085 -0.061997 0.069140 -0.063670 -0.067378 -0.019282 0.054055 -0.080044 -0.106520 -0.063134 -0.089803 -0.003321 0.022386 0.011129 -0.001874 0.012024 0.022046 0.007712 0.006574 -0.047150 -0.016992 0.000708 0.026228 0.029834 0.026293 -0.028386 0.001765 -0.025690 -0.007284 0.015366 -0.006308 -0.012790 0.019329 0.015945 -0.032341 -0.056190 -0.041798 0.110890 -0.019316 0.003427 0.035722 0.015956 0.008259 0.030707 0.071616 0.056095 -0.061373 0.008305 0.023400 -0.023749 0.013338 0.010992 0.074055 0.000537 -0.004478 0.074376 -0.007375 0.007913 0.075772 0.003206 0.002943 0.052902 -0.018292 -0.040182 -0.060861 0.067398 -0.063644 -0.071814 -0.017850 0.056573 -0.075157 -0.100788 -0.062940 -0.091683 -0.004214 0.026797 0.008860 -0.007367 0.004750 0.017690 0.011572 0.020323 -0.026770 -0.015525 -0.015863 0.015785 0.027418 0.025215 -0.028271 -0.017220 -0.025136 0.002990 0.016445 0.004584 -0.022801 0.021499 0.033841 -0.025470 -0.055089 -0.040225 0.093367 -0.015420 -0.010536 0.032337 0.021237 0.002803 0.022184 0.066097 0.051820 -0.048848 0.010392 0.014450 -0.018644 0.013793 0.010851 0.073521 0.001219 -0.004283 0.075024 -0.007105 0.008386 0.075442 0.003611 0.003965 0.052893 -0.011113 -0.031389 -0.059537 0.061691 -0.064398 -0.083143 -0.015881 0.061977 -0.064745 -0.088421 -0.063410 -0.097452 -0.007901 0.036462 -0.000062 -0.016921 -0.012119 0.010234 0.016944 0.050505 0.023376 -0.008147 -0.054823 -0.004890 0.020255 0.020970 -0.024351 -0.055720 -0.010436 0.028857 0.017070 0.026240 -0.050237 0.028405 0.071675 -0.011525 -0.039628 -0.025784 0.057763 -0.008289 -0.045458 0.024392 0.032560 -0.010868 0.000295 0.049595 0.039952 -0.018335 0.013986 -0.008015 -0.007519 0.013501 0.010025 0.073264 0.001042 -0.004987 0.075189 -0.007442 0.007807 0.075203 0.003327 0.003586 0.052811 -0.008697 -0.028532 -0.059238 0.058814 -0.065498 -0.087871 -0.015553 0.063384 -0.060606 -0.083737 -0.064450 -0.100089 -0.009084 0.038956 -0.002602 -0.021479 -0.016279 0.007322 0.021043 0.064660 0.042887 -0.005029 -0.069126 -0.013511 0.018286 0.020671 -0.022529 -0.072943 -0.004865 0.040655 0.018528 0.035973 -0.062960 0.033533 0.087291 -0.007591 -0.031896 -0.017693 0.044686 -0.005960 -0.060259 0.021770 0.036630 -0.016683 -0.008427 0.042059 0.034065 -0.005281 0.015058 -0.018047 -0.003086 0.013447 0.010453 0.073449 0.001057 -0.004573 0.075757 -0.007507 0.008366 0.074879 0.003330 0.004373 0.053447 -0.007927 -0.023154 -0.060990 0.057524 -0.065764 -0.082678 -0.013340 0.067982 -0.060508 -0.079330 -0.064819 -0.098211 0.002141 0.010262 -0.005933 -0.020988 0.000788 -0.001919 0.005351 0.040458 0.042192 -0.003306 -0.032658 -0.015210 -0.005861 0.008634 -0.006685 -0.040922 0.007320 0.042120 0.029825 0.042590 -0.038902 0.004711 0.043392 -0.004347 0.036498 0.026932 -0.074758 0.004416 -0.043903 0.023992 0.028790 -0.014126 -0.025158 -0.020944 -0.010968 0.103416 0.013035 -0.011582 -0.013954 0.013454 0.010083 0.073096 0.001069 -0.005008 0.075743 -0.007546 0.008063 0.074102 0.003388 0.004218 0.053356 -0.007378 -0.020045 -0.063135 0.056729 -0.066540 -0.079880 -0.011684 0.070543 -0.061353 -0.076202 -0.065730 -0.097677 0.009324 -0.010742 -0.007838 -0.020877 0.012395 -0.008907 -0.005788 0.024331 0.042278 -0.001625 -0.007586 -0.017423 -0.021113 0.000350 0.005330 -0.018932 0.016756 0.043339 0.039537 0.047488 -0.024827 -0.013377 0.020260 -0.002226 0.079137 0.058139 -0.147087 0.011937 -0.033206 0.025146 0.023480 -0.012929 -0.037416 -0.065481 -0.043391 0.177561 0.011948 -0.007450 -0.022181 0.013402 0.009601 0.072877 0.001104 -0.005488 0.075490 -0.007534 0.007616 0.073518 0.003422 0.003909 0.053317 -0.007421 -0.018024 -0.064300 0.057107 -0.067102 -0.076291 -0.010282 0.072238 -0.062568 -0.074595 -0.066095 -0.096109 0.013718 -0.029846 -0.010419 -0.018790 0.020668 -0.012011 -0.013608 0.009357 0.036647 -0.001525 0.015873 -0.016516 -0.027114 -0.002272 0.012071 -0.001414 0.021543 0.037044 0.040156 0.042862 -0.009640 -0.019327 -0.001147 -0.001136 0.044202 0.037869 -0.090376 0.016025 -0.018633 0.023786 0.016377 -0.009788 -0.041504 -0.033927 -0.021049 0.121452 0.010024 -0.002090 -0.025331 0.013320 0.008830 0.072384 0.001181 -0.006335 0.075177 -0.007557 0.006891 0.072259 0.003543 0.003572 0.053388 -0.007619 -0.012056 -0.068284 0.058233 -0.068019 -0.067083 -0.006448 0.077363 -0.066598 -0.070399 -0.066627 -0.092213 0.028513 -0.074046 -0.018764 -0.013560 0.045262 -0.023269 -0.037033 -0.032924 0.024404 -0.000796 0.079526 -0.015997 -0.046026 -0.014850 0.033749 0.049113 0.029188 0.017183 0.037516 0.034509 0.031617 -0.039286 -0.060167 0.000721 -0.046819 -0.022791 0.066744 0.026916 0.019288 0.020924 -0.003028 -0.001368 -0.052688 0.055463 0.042259 -0.030140 0.004774 0.012494 -0.033515 0.013047 0.008821 0.072313 0.000888 -0.006320 0.074972 -0.007851 0.006870 0.072471 0.003227 0.003493 0.053204 -0.007930 -0.013275 -0.067775 0.057710 -0.068122 -0.068696 -0.007459 0.076273 -0.065899 -0.071505 -0.066790 -0.092980 0.026964 -0.062327 -0.017127 -0.015054 0.039972 -0.021386 -0.033002 -0.025112 0.026881 -0.000923 0.066796 -0.015902 -0.042720 -0.013379 0.029029 0.040067 0.028253 0.022057 0.037360 0.037050 0.022945 -0.032826 -0.047997 -0.000245 -0.028090 -0.012032 0.037371 0.024473 0.011737 0.021392 0.000843 -0.003056 -0.050602 0.037036 0.029416 0.000031 0.005746 0.009731 -0.032053 0.013204 0.008556 0.072606 0.001203 -0.006402 0.075027 -0.007556 0.006644 0.072844 0.003489 0.003392 0.053526 -0.007659 -0.013073 -0.066522 0.060143 -0.067443 -0.070589 -0.006937 0.076158 -0.066079 -0.071733 -0.065354 -0.093048 0.019449 -0.054743 -0.014368 -0.010527 0.034341 -0.016557 -0.027691 -0.020560 0.024482 -0.001232 0.060817 -0.015297 -0.026325 -0.006264 0.024127 0.027560 0.019920 0.009500 0.018407 0.017627 0.023345 -0.015196 -0.040386 -0.000666 -0.028139 -0.009934 0.033944 0.020188 0.017768 0.012674 -0.002512 -0.000004 -0.039697 0.036999 0.028798 0.000144 0.004866 0.010144 -0.019392 0.013150 0.008210 0.072510 0.001351 -0.006560 0.074583 -0.007452 0.006320 0.072930 0.003594 0.003284 0.053585 -0.007645 -0.012916 -0.064914 0.063951 -0.066316 -0.074155 -0.006465 0.076033 -0.066476 -0.072693 -0.062976 -0.093527 0.009066 -0.042628 -0.009329 -0.004743 0.024843 -0.008364 -0.021521 -0.013950 0.019235 -0.003477 0.049238 -0.012029 0.001905 0.004912 0.012954 0.010148 0.006591 -0.007645 -0.014952 -0.013499 0.023527 0.018660 -0.021357 -0.001646 -0.026438 -0.009321 0.031440 0.012951 0.026757 -0.001643 -0.008363 0.004841 -0.022766 0.036027 0.027670 0.001260 0.002946 0.010825 0.000470 0.012973 0.007541 0.072624 0.001604 -0.006789 0.073913 -0.007271 0.005720 0.073443 0.003762 0.003102 0.053851 -0.007662 -0.012437 -0.061291 0.071463 -0.064024 -0.080988 -0.005544 0.075847 -0.066894 -0.074550 -0.058163 -0.094143 -0.010997 -0.014414 0.001912 0.005646 0.003136 0.009463 -0.007102 0.000798 0.010463 -0.007512 0.026230 -0.009509 0.055618 0.027822 -0.006687 -0.024690 -0.018163 -0.044479 -0.080921 -0.071683 0.021796 0.084153 0.009093 -0.004566 -0.018170 -0.008840 0.019636 -0.001057 0.043584 -0.028739 -0.019834 0.014736 0.011596 0.031156 0.023782 0.007707 -0.001065 0.013121 0.040890 0.012804 0.007273 0.072337 0.001270 -0.007264 0.074026 -0.007566 0.005418 0.073040 0.003488 0.002643 0.053523 -0.007915 -0.013314 -0.062722 0.068832 -0.065254 -0.079102 -0.006109 0.075337 -0.066877 -0.074303 -0.060254 -0.094201 -0.004618 -0.024844 -0.002038 0.000982 0.011879 0.003763 -0.012156 -0.003472 0.012889 -0.007093 0.033995 -0.010892 0.038065 0.021032 -0.000680 -0.012474 -0.010052 -0.031385 -0.056341 -0.047866 0.022862 0.062679 -0.000725 -0.003754 -0.020580 -0.009505 0.027556 0.003601 0.037375 -0.019513 -0.015930 0.010783 -0.000540 0.033196 0.024998 0.005134 0.000167 0.011818 0.026575 0.012961 0.007431 0.072610 0.001452 -0.007024 0.073536 -0.007423 0.005587 0.073335 0.003763 0.002982 0.053748 -0.008216 -0.013459 -0.060585 0.072187 -0.062476 -0.083100 -0.005637 0.074718 -0.064833 -0.076101 -0.057908 -0.094695 -0.014302 0.001441 0.005165 0.000225 -0.004346 0.002498 -0.002043 0.006412 0.003401 -0.001253 0.006835 -0.001965 0.025377 0.014130 0.001008 0.001839 -0.010046 -0.032348 -0.040889 -0.030461 0.017921 0.033012 -0.002288 -0.000560 0.012208 0.014175 -0.027819 0.004335 0.035384 -0.013944 -0.010464 0.007573 -0.003085 0.000989 0.002226 0.054236 -0.002020 0.009114 0.025477 0.013168 0.007491 0.072724 0.001648 -0.006919 0.073158 -0.007253 0.005637 0.073551 0.004057 0.003172 0.053788 -0.008319 -0.013481 -0.059285 0.074600 -0.060610 -0.086007 -0.005226 0.074261 -0.063591 -0.077243 -0.056353 -0.095169 -0.020362 0.019244 0.010239 0.000802 -0.013017 0.001244 0.004873 0.012668 -0.003424 0.001300 -0.011561 0.004416 0.016898 0.007239 0.002061 0.012902 -0.010616 -0.033505 -0.031424 -0.018062 0.015073 0.012100 -0.002330 0.000931 0.033639 0.030175 -0.063981 0.004983 0.033982 -0.010088 -0.006496 0.005519 -0.004870 -0.021383 -0.013759 0.088059 -0.003264 0.007319 0.024676 0.013137 0.007117 0.072667 0.001503 -0.007518 0.072710 -0.007374 0.005259 0.073447 0.004196 0.002808 0.053736 -0.008561 -0.013975 -0.058446 0.075925 -0.057993 -0.086645 -0.005005 0.073176 -0.062002 -0.079047 -0.055265 -0.094946 -0.020982 0.035166 0.012898 -0.001514 -0.018817 -0.003743 0.008256 0.013528 -0.014136 0.006276 -0.025538 0.010192 -0.011196 -0.002103 0.005721 0.024862 0.000025 -0.024373 0.006437 0.015203 0.011823 -0.020955 -0.007356 0.007485 -0.033853 -0.018397 0.038837 0.007491 0.020913 -0.003029 0.000432 -0.001000 -0.011724 0.044963 0.033036 -0.014734 -0.004990 0.001731 0.014261 0.013045 0.006990 0.072624 0.001417 -0.007658 0.072709 -0.007456 0.005148 0.073375 0.004110 0.002681 0.053656 -0.008633 -0.014080 -0.058460 0.075886 -0.058006 -0.086698 -0.005105 0.072998 -0.061987 -0.079198 -0.055338 -0.094962 -0.020720 0.036009 0.013402 -0.001684 -0.019017 -0.003998 0.008310 0.013724 -0.014492 0.006437 -0.025907 0.010300 -0.012012 -0.002252 0.005805 0.025402 0.000395 -0.024138 0.007837 0.016598 0.011744 -0.021714 -0.007275 0.007633 -0.036572 -0.020263 0.043079 0.007455 0.020363 -0.002733 0.000813 -0.001218 -0.011952 0.047410 0.034679 -0.018809 -0.005029 0.001429 0.013901 0.013119 0.007247 0.072749 0.001384 -0.007796 0.073160 -0.007331 0.005372 0.073664 0.004441 0.002728 0.053929 -0.007909 -0.012582 -0.059223 0.074262 -0.055816 -0.081975 -0.004891 0.073370 -0.062350 -0.079140 -0.054726 -0.093321 -0.012087 0.028699 0.006226 -0.000763 -0.012276 -0.005729 0.003475 0.005047 -0.015034 0.007632 -0.019316 0.008734 -0.027505 -0.009537 0.007620 0.013280 0.011384 -0.015384 0.031410 0.030810 0.008574 -0.026549 -0.001112 0.010873 -0.027450 -0.013921 0.026197 0.007525 0.002697 -0.004254 0.004441 -0.004401 -0.011388 0.036509 0.026834 -0.002004 -0.003853 -0.002706 0.008936 0.013174 0.007375 0.072883 0.001355 -0.007982 0.073585 -0.007250 0.005516 0.073827 0.004700 0.002720 0.054227 -0.007222 -0.011159 -0.060150 0.072506 -0.053897 -0.077153 -0.004714 0.073568 -0.062988 -0.078976 -0.054287 -0.091776 -0.004712 0.022545 0.001198 0.000048 -0.005880 -0.007193 -0.000706 -0.001804 -0.015566 0.008250 -0.013235 0.007283 -0.042060 -0.014174 0.008000 0.001234 0.018778 -0.005734 0.051161 0.043699 0.004205 -0.028987 0.003361 0.015225 -0.015727 -0.005838 0.007072 0.007532 -0.013982 -0.005120 0.007786 -0.007318 -0.010713 0.025370 0.018687 0.014335 -0.002762 -0.006693 0.004552 0.013057 0.007580 0.072672 0.001062 -0.008366 0.073822 -0.007298 0.005751 0.073810 0.004989 0.002678 0.054231 -0.006090 -0.008360 -0.062254 0.068982 -0.050113 -0.068286 -0.004605 0.073940 -0.064459 -0.078947 -0.053429 -0.089030 0.012648 0.010633 -0.009439 0.001262 0.005779 -0.010285 -0.007866 -0.019261 -0.019296 0.007668 -0.003503 0.003662 -0.067840 -0.020562 0.010046 -0.022208 0.037051 0.015832 0.092411 0.071786 -0.005035 -0.038467 0.011856 0.027632 0.010552 0.012195 -0.032467 0.007049 -0.048453 -0.006223 0.014261 -0.013082 -0.009847 0.000032 0.000470 0.049407 -0.000653 -0.014590 -0.004495 0.012962 0.007383 0.072763 0.001148 -0.008135 0.073568 -0.007385 0.005596 0.073871 0.004664 0.002695 0.054132 -0.006835 -0.009877 -0.061029 0.070628 -0.052218 -0.072640 -0.004793 0.073604 -0.063672 -0.079013 -0.053981 -0.090298 0.003426 0.017693 -0.002983 0.000346 -0.000358 -0.008188 -0.002836 -0.009529 -0.016605 0.006764 -0.008952 0.005954 -0.052734 -0.016418 0.007539 -0.009166 0.025534 0.003058 0.068655 0.056466 -0.001032 -0.033136 0.007112 0.021197 -0.003011 0.001578 -0.010517 0.007334 -0.029010 -0.005527 0.010484 -0.009820 -0.010100 0.014421 0.010976 0.029727 -0.001922 -0.010341 0.000783 0.012923 0.007989 0.072667 0.001236 -0.007906 0.074388 -0.006998 0.006158 0.074087 0.005071 0.002880 0.054182 -0.004992 -0.007264 -0.062937 0.067703 -0.051042 -0.068752 -0.004651 0.075685 -0.067244 -0.077611 -0.052905 -0.090119 0.014536 -0.002726 -0.014338 0.005133 0.008442 -0.001409 -0.005679 -0.012363 -0.000177 0.000485 0.005732 -0.000925 -0.018902 -0.004053 -0.002637 -0.035376 0.015433 0.005076 0.027985 0.026216 -0.012277 -0.000741 0.025287 0.014329 0.000009 0.004366 -0.014770 0.000994 -0.035450 -0.012424 0.005234 -0.006916 0.005878 0.011626 0.008903 0.032807 0.002015 -0.006467 0.014596 0.012916 0.008026 0.072419 0.001372 -0.008027 0.074628 -0.006706 0.006230 0.074088 0.005356 0.002732 0.053973 -0.003590 -0.005591 -0.064390 0.065427 -0.050605 -0.065525 -0.004553 0.076778 -0.070097 -0.076446 -0.052537 -0.089866 0.020886 -0.015686 -0.018949 0.009003 0.015062 0.002764 -0.007908 -0.016350 0.011134 -0.004128 0.016618 -0.006716 0.006348 0.006200 -0.009798 -0.053946 0.007990 0.008305 0.000306 0.005186 -0.023353 0.022487 0.039609 0.008061 0.001790 0.007226 -0.017808 -0.003149 -0.040116 -0.017330 0.001298 -0.005143 0.017342 0.008325 0.006421 0.036474 0.004913 -0.004024 0.024643 0.012810 0.008049 0.072502 0.001513 -0.008016 0.074559 -0.006571 0.006267 0.074206 0.005455 0.002663 0.053836 -0.002846 -0.006011 -0.064017 0.066913 -0.050356 -0.069018 -0.003950 0.079069 -0.072472 -0.077254 -0.051363 -0.091529 0.015963 -0.012942 -0.013740 0.006820 0.009548 0.001572 0.000247 -0.006160 0.013859 -0.005032 0.011802 -0.004629 0.012096 0.007512 -0.007120 -0.014175 -0.001785 0.007282 -0.012790 0.006518 -0.020902 -0.004124 0.005208 0.000889 -0.027577 -0.013314 0.022594 -0.002026 -0.019793 -0.001543 -0.007125 -0.001351 0.015159 0.037945 0.027368 -0.005436 0.003710 0.007085 0.013948 0.012728 0.008005 0.072488 0.001604 -0.008079 0.074459 -0.006480 0.006234 0.074254 0.005515 0.002548 0.053652 -0.002388 -0.006327 -0.063801 0.067867 -0.050242 -0.071262 -0.003562 0.080500 -0.073987 -0.077755 -0.050653 -0.092586 0.012761 -0.010051 -0.010300 0.004454 0.006372 0.000427 0.005516 0.000735 0.015074 -0.005613 0.009220 -0.002311 0.016244 0.009135 -0.005051 0.011423 -0.008552 0.005581 -0.021676 0.007257 -0.017523 -0.021012 -0.018152 -0.005383 -0.045701 -0.027625 0.048534 -0.001325 -0.006347 0.009141 -0.012842 0.001099 0.013731 0.057323 0.040791 -0.031957 0.002921 0.014132 0.006822 0.012827 0.007809 0.072493 0.001869 -0.008267 0.074208 -0.006319 0.006098 0.074326 0.005623 0.002349 0.053569 -0.001865 -0.007465 -0.063091 0.070876 -0.050071 -0.074868 -0.003119 0.082255 -0.075497 -0.078941 -0.049658 -0.093944 0.005121 -0.003616 0.000225 -0.001036 -0.000264 0.000230 0.011554 0.007788 0.010867 -0.002253 0.002859 -0.001284 0.010449 0.007153 0.000513 0.030561 -0.006107 0.005370 -0.018850 -0.000531 -0.007276 -0.029042 -0.032125 -0.008627 0.010673 0.012152 -0.027026 -0.002499 0.009071 0.012629 -0.016837 0.005205 0.009534 0.000682 0.000531 0.042831 0.000528 0.014833 -0.005183 0.012835 0.007803 0.072532 0.001884 -0.008284 0.074250 -0.006312 0.006090 0.074334 0.005633 0.002338 0.053592 -0.001821 -0.007603 -0.062993 0.071218 -0.050042 -0.075300 -0.003081 0.082460 -0.075675 -0.079093 -0.049538 -0.094106 0.004635 -0.002766 0.000871 -0.001699 -0.001141 -0.000186 0.012166 0.008492 0.010522 -0.001880 0.002387 -0.001304 0.009741 0.006681 0.001574 0.033137 -0.005990 0.004577 -0.018515 -0.001061 -0.006400 -0.029670 -0.033109 -0.008593 0.015344 0.015650 -0.033715 -0.002631 0.010523 0.013125 -0.017280 0.005579 0.009246 -0.004951 -0.003490 0.049877 0.000343 0.015019 -0.006228 0.013149 0.007883 0.072602 0.002266 -0.008207 0.074015 -0.006072 0.006275 0.074385 0.005818 0.002485 0.053604 -0.001406 -0.008190 -0.062249 0.074337 -0.049257 -0.076846 -0.002760 0.083731 -0.076444 -0.079783 -0.048469 -0.094208 -0.000479 0.004468 0.008509 -0.004926 -0.003644 -0.000356 0.011839 0.009298 0.003913 0.002118 -0.002768 -0.003601 0.001193 0.001769 0.005467 0.024649 0.000608 0.007468 -0.009130 -0.018194 0.005142 -0.015348 -0.022834 -0.005150 0.012204 0.014806 -0.031389 -0.006470 0.016203 0.004269 -0.015599 0.008993 0.007003 -0.003266 -0.002404 0.046790 -0.002336 0.007446 -0.012923 0.012880 0.007653 0.072833 0.002138 -0.008466 0.073856 -0.006399 0.006255 0.074577 0.005327 0.002338 0.053688 -0.001456 -0.010237 -0.060565 0.080461 -0.047931 -0.080596 -0.003005 0.086086 -0.078103 -0.082456 -0.046535 -0.094615 -0.008959 0.018312 0.025175 -0.010213 -0.008348 0.000179 0.013623 0.012525 -0.009704 0.011714 -0.013695 -0.007774 -0.019534 -0.009294 0.014613 0.007150 0.016491 0.009535 0.010481 -0.052337 0.028152 0.013408 0.000653 0.003315 0.014996 0.014473 -0.031660 -0.015232 0.027189 -0.013497 -0.013034 0.015407 0.002666 -0.003554 -0.002504 0.044245 -0.008338 -0.008036 -0.026319 0.012723 0.007681 0.073132 0.002052 -0.008392 0.074028 -0.006443 0.006377 0.074672 0.005129 0.002445 0.053770 -0.001873 -0.010061 -0.060879 0.081491 -0.046086 -0.079165 -0.002538 0.086291 -0.079844 -0.081646 -0.045291 -0.092645 -0.008129 0.014204 0.022767 -0.005903 -0.006440 0.004469 0.006267 0.009041 -0.011366 0.008729 -0.011933 -0.002451 -0.012595 -0.008829 0.011436 0.001322 0.004824 0.002926 0.008513 -0.038107 0.026051 0.012609 0.010687 0.001318 -0.029183 -0.018488 0.026168 -0.016921 0.022838 -0.009584 -0.004715 0.012319 0.002710 0.042331 0.029570 -0.013757 -0.011221 -0.012650 -0.023754 0.012606 0.007567 0.073129 0.001981 -0.008469 0.073948 -0.006471 0.006334 0.074527 0.004985 0.002386 0.053628 -0.002189 -0.010102 -0.061254 0.082182 -0.044950 -0.078346 -0.002226 0.086270 -0.081217 -0.081117 -0.044585 -0.091451 -0.006903 0.011606 0.021848 -0.002821 -0.004619 0.007111 0.002358 0.007174 -0.013074 0.007615 -0.010025 0.001070 -0.008378 -0.007653 0.009136 -0.003478 -0.005248 -0.000318 0.006492 -0.028883 0.025071 0.012343 0.017501 0.000428 -0.059552 -0.039419 0.063932 -0.018072 0.019848 -0.007066 0.000670 0.010310 0.002696 0.073065 0.050865 -0.051720 -0.013089 -0.015909 -0.022078 0.012671 0.007561 0.073227 0.002092 -0.008447 0.073968 -0.006315 0.006383 0.074435 0.005045 0.002412 0.053514 -0.002246 -0.009716 -0.061615 0.082328 -0.043977 -0.077182 -0.001748 0.086209 -0.081883 -0.080108 -0.043977 -0.090051 -0.005483 0.007868 0.017325 0.000783 -0.003830 0.008733 -0.003757 0.004993 -0.012971 0.004891 -0.008101 0.005516 -0.003145 -0.005862 0.007485 -0.004672 -0.012150 -0.003266 0.003431 -0.016745 0.021220 0.008966 0.018838 -0.001510 -0.047844 -0.030595 0.049848 -0.017164 0.015590 -0.002643 0.005052 0.007563 0.002618 0.060949 0.042306 -0.037298 -0.013727 -0.016322 -0.019470 0.012382 0.007482 0.073718 0.001902 -0.008473 0.074388 -0.006331 0.006410 0.074555 0.004746 0.002428 0.053722 -0.003234 -0.008708 -0.062422 0.081927 -0.040907 -0.072733 -0.000563 0.085528 -0.083836 -0.077365 -0.042333 -0.085095 0.000027 -0.004353 0.002971 0.011106 0.001780 0.014699 -0.013488 -0.000196 -0.012726 -0.001444 -0.000931 0.017248 0.013216 0.000408 0.000567 -0.009951 -0.037737 -0.011891 -0.005853 0.022422 0.008031 -0.005273 0.022708 -0.007281 -0.009124 -0.003598 0.003161 -0.015305 0.002221 0.011526 0.017872 -0.000960 0.003038 0.020883 0.014432 0.009323 -0.016129 -0.017621 -0.010963 0.012149 0.007325 0.074026 0.001731 -0.008603 0.074629 -0.006427 0.006322 0.074652 0.004514 0.002311 0.053832 -0.003760 -0.008325 -0.062735 0.081686 -0.039559 -0.070615 -0.000099 0.085128 -0.084662 -0.076169 -0.041639 -0.082706 0.002348 -0.009635 -0.002099 0.015520 0.004674 0.017459 -0.018877 -0.004451 -0.013338 -0.004976 0.002921 0.023060 0.020902 0.003400 -0.002911 -0.012185 -0.049091 -0.015125 -0.010757 0.041914 0.002441 -0.012178 0.023927 -0.011133 0.015561 0.012706 -0.023185 -0.014391 -0.004767 0.018646 0.023947 -0.005240 0.003278 -0.001138 -0.000942 0.033325 -0.017400 -0.018376 -0.006835 0.012172 0.007263 0.073838 0.001766 -0.008753 0.074510 -0.006398 0.006285 0.074439 0.004499 0.002229 0.053709 -0.003739 -0.007445 -0.062647 0.081290 -0.039237 -0.069676 0.000403 0.085213 -0.083610 -0.075021 -0.041356 -0.080835 0.002177 -0.012406 -0.005709 0.013066 0.005923 0.015063 -0.019278 -0.006431 -0.012127 -0.004862 0.004560 0.022044 0.018289 0.002880 -0.003302 -0.015064 -0.040542 -0.009840 -0.009933 0.041978 -0.001679 -0.010157 0.019008 -0.009840 0.015989 0.014094 -0.020957 -0.010619 -0.009016 0.018468 0.022994 -0.007643 0.000775 -0.002093 -0.001683 0.032915 -0.015481 -0.014920 -0.005539 0.012321 0.007205 0.073560 0.001956 -0.009042 0.074356 -0.006224 0.006292 0.074049 0.004538 0.002121 0.053514 -0.003602 -0.004611 -0.061993 0.080107 -0.038165 -0.066499 0.001985 0.085560 -0.079941 -0.071495 -0.040413 -0.074827 0.000855 -0.018836 -0.015891 0.010294 0.009791 0.007616 -0.020911 -0.012551 -0.007542 -0.003549 0.008411 0.018921 0.010218 0.001352 -0.005588 -0.022221 -0.017578 0.004211 -0.008269 0.044835 -0.012800 -0.006044 0.004425 -0.005189 0.020361 0.020784 -0.025917 0.000536 -0.021942 0.018550 0.020092 -0.014755 -0.006497 -0.011369 -0.008493 0.039422 -0.009579 -0.004390 -0.001515 0.011989 0.007276 0.073654 0.001711 -0.009447 0.074791 -0.006526 0.006513 0.073909 0.003971 0.002081 0.053791 -0.003937 0.001251 -0.060120 0.077165 -0.035822 -0.059417 0.004420 0.086414 -0.071963 -0.065271 -0.038378 -0.062413 -0.000513 -0.032308 -0.032325 0.005039 0.017624 -0.005892 -0.021991 -0.023193 -0.001000 -0.001422 0.013907 0.014148 -0.010935 -0.005609 -0.010108 -0.035654 0.029029 0.033733 -0.006668 0.051676 -0.036150 0.003011 -0.021821 -0.000420 0.069307 0.052791 -0.071813 0.021179 -0.047679 0.020702 0.014117 -0.028831 -0.020434 -0.061050 -0.042263 0.079683 0.002059 0.016789 0.007646 0.012182 0.007192 0.073421 0.001843 -0.009256 0.074348 -0.006370 0.006332 0.073850 0.004291 0.002076 0.053491 -0.003757 -0.002053 -0.061476 0.078818 -0.037183 -0.063710 0.003090 0.085915 -0.076736 -0.068722 -0.039560 -0.069627 0.001844 -0.022937 -0.023058 0.008341 0.012365 0.002233 -0.020532 -0.015976 -0.004366 -0.002415 0.010188 0.016598 -0.000479 -0.002309 -0.008276 -0.028072 0.002370 0.016489 -0.006451 0.048157 -0.022668 -0.003118 -0.006067 -0.002689 0.035058 0.029551 -0.039673 0.009530 -0.033043 0.019228 0.017462 -0.020827 -0.012453 -0.027896 -0.019848 0.052660 -0.004648 0.004915 0.002414 0.012082 0.007176 0.073346 0.001770 -0.009371 0.074443 -0.006569 0.006286 0.074050 0.004149 0.002078 0.053749 -0.003063 -0.000653 -0.058707 0.079194 -0.038395 -0.065383 0.003218 0.087035 -0.072870 -0.068955 -0.039285 -0.069521 -0.003746 -0.013499 -0.017570 0.002023 0.006344 -0.002703 -0.013170 -0.010858 -0.001405 -0.000657 0.004120 0.008036 -0.009568 -0.006505 -0.007755 -0.026169 0.020151 0.022389 -0.007055 0.016481 -0.019421 0.008725 -0.005230 -0.000338 -0.045296 -0.025959 0.042487 0.010475 -0.024141 0.009905 0.009505 -0.017719 -0.014512 0.053895 0.035780 -0.031583 -0.000787 0.006163 0.003362 0.012069 0.007087 0.073239 0.001759 -0.009462 0.074331 -0.006575 0.006188 0.073892 0.004147 0.001989 0.053608 -0.003075 -0.000755 -0.058760 0.079177 -0.038501 -0.065493 0.003188 0.086943 -0.072877 -0.068973 -0.039394 -0.069602 -0.002780 -0.014226 -0.018129 0.002386 0.006710 -0.002310 -0.013555 -0.010779 -0.001612 -0.000470 0.004471 0.008707 -0.009448 -0.006300 -0.007699 -0.027102 0.020191 0.022742 -0.007084 0.017010 -0.019552 0.008513 -0.004905 -0.000529 -0.044504 -0.025442 0.041759 0.010444 -0.024335 0.010075 0.009597 -0.017828 -0.014473 0.053182 0.035263 -0.030675 -0.000896 0.006074 0.003359 0.012222 0.007207 0.073066 0.001959 -0.009317 0.074321 -0.006495 0.006203 0.074115 0.004356 0.002229 0.053794 -0.001728 0.000526 -0.055161 0.080574 -0.040539 -0.069305 0.003265 0.088783 -0.069216 -0.070282 -0.039203 -0.072103 -0.010947 0.000546 -0.005402 -0.004866 -0.005520 -0.007856 -0.003485 -0.002182 0.001614 -0.001166 -0.003951 -0.001388 -0.015749 -0.008900 -0.008036 -0.013284 0.028145 0.019161 -0.006716 -0.015648 -0.010094 0.015737 -0.003517 -0.000791 -0.020022 -0.009237 0.016123 0.006804 -0.006594 0.002769 0.001377 -0.010335 -0.012527 0.027274 0.017433 -0.005678 0.001171 0.003871 0.002597 0.012337 0.007223 0.072802 0.002086 -0.009269 0.074199 -0.006475 0.006142 0.074236 0.004497 0.002352 0.053940 -0.000711 0.001480 -0.052544 0.081679 -0.042204 -0.072528 0.003381 0.090129 -0.066643 -0.071338 -0.039095 -0.074291 -0.017171 0.012708 0.005167 -0.011257 -0.013914 -0.011250 0.006645 0.005798 0.004456 -0.000669 -0.011848 -0.010380 -0.020584 -0.010465 -0.007947 -0.002645 0.033834 0.015521 -0.006166 -0.044313 -0.001604 0.020953 -0.001938 -0.000297 0.001912 0.006854 -0.006889 0.003562 0.007985 -0.003349 -0.005726 -0.003919 -0.011017 0.002649 0.000696 0.016672 0.003040 0.001763 0.001745 0.011962 0.006900 0.072769 0.001692 -0.009436 0.074239 -0.006737 0.005691 0.074211 0.004325 0.002154 0.053935 -0.000576 0.001401 -0.052000 0.081146 -0.042743 -0.071984 0.002906 0.090401 -0.067419 -0.072561 -0.039506 -0.075820 -0.013489 0.009722 0.005682 -0.008835 -0.013545 -0.007321 0.003893 0.004972 0.002696 -0.005935 -0.008313 -0.006809 -0.013038 -0.002233 -0.007388 0.013348 0.008274 -0.000101 -0.006274 -0.027078 0.002029 0.004568 -0.008602 -0.005592 0.010080 0.012491 -0.008772 -0.001379 0.013130 0.005530 -0.004298 -0.001358 -0.005719 -0.001094 -0.001853 0.018891 0.000294 -0.000467 -0.001056 0.011855 0.006824 0.072510 0.001550 -0.009369 0.074025 -0.006768 0.005520 0.074029 0.004357 0.002183 0.053783 -0.000382 0.001492 -0.052079 0.080865 -0.042858 -0.071776 0.002774 0.090683 -0.068489 -0.073213 -0.039612 -0.077152 -0.011467 0.008309 0.007664 -0.007228 -0.013240 -0.004921 0.002220 0.004463 0.001262 -0.009535 -0.005666 -0.004737 -0.005785 0.004367 -0.004757 0.025698 -0.009971 -0.011925 -0.006563 -0.015213 0.004068 -0.007758 -0.013984 -0.007463 0.013219 0.014407 -0.010786 -0.004888 0.017089 0.011636 -0.003020 0.000592 -0.002323 -0.004410 -0.004139 0.020797 -0.001521 -0.001876 -0.003365 0.011872 0.006850 0.072462 0.001583 -0.009365 0.073984 -0.006742 0.005549 0.074007 0.004392 0.002193 0.053803 -0.000213 0.001570 -0.051927 0.080869 -0.042961 -0.071526 0.002724 0.090875 -0.068767 -0.073448 -0.039639 -0.077526 -0.010911 0.007749 0.007723 -0.006504 -0.013115 -0.004128 0.001786 0.003996 0.001115 -0.010754 -0.004630 -0.003705 -0.004281 0.006206 -0.004766 0.029254 -0.015179 -0.015510 -0.007322 -0.011016 0.004877 -0.010872 -0.015416 -0.008574 0.015024 0.013912 -0.011379 -0.006105 0.018496 0.013629 -0.002477 0.001219 -0.001086 -0.005742 -0.005015 0.021407 -0.002133 -0.002280 -0.004111 0.012019 0.007140 0.072351 0.001590 -0.009145 0.074010 -0.006616 0.005782 0.073969 0.004611 0.002424 0.053753 -0.000052 0.001714 -0.053522 0.079615 -0.042092 -0.069028 0.002053 0.091102 -0.070282 -0.073607 -0.039786 -0.077645 -0.005063 -0.000689 0.002613 -0.004230 -0.005190 -0.001401 -0.003522 -0.002657 -0.001610 -0.010387 0.001199 -0.003556 0.002503 0.005395 -0.003473 0.012418 -0.019525 -0.015881 -0.005556 -0.005335 0.006915 -0.004788 -0.005174 -0.005158 -0.024848 -0.014965 0.029038 -0.007025 0.009923 0.006041 0.000053 0.003064 0.001231 0.034011 0.021847 -0.015273 -0.003180 -0.005031 -0.003093 0.011980 0.007131 0.072405 0.001557 -0.009131 0.074044 -0.006652 0.005790 0.074098 0.004573 0.002430 0.053799 -0.000074 0.001711 -0.053683 0.079405 -0.041998 -0.068469 0.001949 0.091086 -0.070403 -0.073638 -0.039825 -0.077528 -0.004872 -0.001437 0.002215 -0.003542 -0.004469 -0.001339 -0.004285 -0.003391 -0.001858 -0.010562 0.001927 -0.003537 0.003534 0.005102 -0.003485 0.010745 -0.019991 -0.015858 -0.005121 -0.004654 0.006996 -0.003937 -0.004400 -0.004793 -0.028626 -0.017314 0.032440 -0.007143 0.009108 0.005341 0.000259 0.003271 0.001544 0.037823 0.024457 -0.019007 -0.003374 -0.005403 -0.002923 0.012182 0.007239 0.072314 0.001633 -0.009135 0.073999 -0.006486 0.005836 0.074007 0.004819 0.002438 0.053785 -0.000051 0.001536 -0.054914 0.078467 -0.041437 -0.067082 0.001403 0.091016 -0.071103 -0.073672 -0.040094 -0.077564 -0.002616 -0.005877 0.000071 -0.002993 0.001512 0.000263 -0.006824 -0.007029 -0.003015 -0.006557 0.003234 -0.004044 0.005924 0.001402 -0.001471 -0.005553 -0.016235 -0.010683 -0.002229 -0.002595 0.007859 0.001804 0.003505 -0.001599 -0.011291 -0.006124 0.015744 -0.006222 0.001290 -0.001968 0.001503 0.003614 0.001002 0.020182 0.012512 -0.003161 -0.003423 -0.006608 -0.002442 0.012009 0.007192 0.072242 0.001368 -0.009228 0.073964 -0.006694 0.005765 0.074005 0.004670 0.002343 0.053774 -0.000376 0.001258 -0.056110 0.077234 -0.041001 -0.065642 0.000543 0.090789 -0.071758 -0.073999 -0.040456 -0.077479 0.000669 -0.010430 -0.003140 -0.002635 0.007902 0.002161 -0.009832 -0.010877 -0.004161 -0.004660 0.005625 -0.004561 0.007977 -0.002156 0.000529 -0.019233 -0.013413 -0.007211 0.001056 -0.000984 0.008081 0.007267 0.009846 0.003882 0.009233 0.007397 -0.000541 -0.005675 -0.006297 -0.008909 0.002278 0.003864 0.000590 0.002569 0.000786 0.012099 -0.003770 -0.007927 -0.001815 0.012314 0.007392 0.072354 0.001629 -0.009079 0.073910 -0.006436 0.005944 0.074078 0.004962 0.002481 0.053830 -0.000451 0.001186 -0.056679 0.076933 -0.040630 -0.066046 0.000573 0.090744 -0.071729 -0.073878 -0.040375 -0.078073 0.000413 -0.008085 -0.003127 -0.003831 0.006374 0.000871 -0.008811 -0.008312 -0.003336 -0.003176 0.002290 -0.002848 0.005179 -0.004576 0.001475 -0.015686 -0.008812 -0.003608 0.004343 0.001820 0.004481 0.001727 0.007050 0.004229 0.005927 0.005392 0.000351 -0.003189 -0.008057 -0.008077 0.001363 0.002743 -0.001517 0.002536 0.000684 0.011581 -0.002441 -0.006176 -0.002120 0.012491 0.007501 0.072842 0.001662 -0.009093 0.074105 -0.006374 0.005928 0.074520 0.005149 0.002469 0.054154 -0.001476 0.000361 -0.057216 0.075626 -0.039970 -0.067671 -0.000006 0.090032 -0.070672 -0.074425 -0.040538 -0.079385 -0.001370 -0.001493 -0.001733 -0.007271 0.001887 -0.002296 -0.002234 -0.000982 -0.001887 0.002006 -0.008318 0.002199 -0.003882 -0.012700 0.004104 -0.006130 0.006620 0.006780 0.009670 0.012481 -0.005164 -0.013689 -0.002350 0.004872 0.006073 0.005129 -0.002566 0.004108 -0.014189 -0.005717 -0.002472 -0.001695 -0.008301 0.002393 0.000522 0.012009 0.000150 -0.001605 -0.002977 0.012569 0.007583 0.072838 0.001759 -0.009000 0.074145 -0.006280 0.005980 0.074525 0.005224 0.002527 0.054124 -0.001984 0.000259 -0.057242 0.075125 -0.040270 -0.068075 -0.000296 0.089703 -0.070790 -0.074733 -0.040453 -0.080407 -0.000532 -0.000474 -0.001848 -0.005214 -0.001366 -0.001007 -0.001888 0.001415 -0.000014 0.000071 -0.008280 0.002407 -0.002668 -0.006805 0.000667 -0.005143 0.005433 0.005363 0.003809 0.006468 -0.006767 -0.008172 -0.004127 0.002908 -0.004304 -0.001394 0.007274 0.003516 -0.011841 -0.005322 -0.005124 -0.002925 -0.004429 0.013064 0.007709 0.002098 0.001201 -0.000140 -0.000447 0.012629 0.007724 0.072901 0.001811 -0.008881 0.074193 -0.006233 0.006077 0.074555 0.005270 0.002639 0.054142 -0.002296 0.000306 -0.057151 0.074788 -0.040410 -0.068398 -0.000470 0.089583 -0.070997 -0.074881 -0.040302 -0.081167 -0.000774 -0.000107 -0.001480 -0.003214 -0.004322 -0.000142 -0.001966 0.003075 0.001289 -0.001557 -0.008616 0.002613 -0.002144 -0.003223 -0.001029 -0.004734 0.004176 0.004010 0.000074 0.002798 -0.008030 -0.003989 -0.005079 0.001362 -0.010866 -0.005268 0.013203 0.003090 -0.009956 -0.004828 -0.006751 -0.003294 -0.001677 0.020028 0.012333 -0.004569 0.002184 0.000747 0.001200 0.012680 0.007661 0.073003 0.001869 -0.008954 0.074271 -0.006175 0.005963 0.074626 0.005317 0.002540 0.054116 -0.002917 0.000074 -0.057523 0.074074 -0.040982 -0.069323 -0.000892 0.088977 -0.071682 -0.075262 -0.040345 -0.082978 -0.000276 0.001835 -0.000902 -0.000799 -0.008711 0.001317 -0.000099 0.006229 0.004301 -0.003021 -0.006876 0.003516 -0.001847 0.005201 -0.004998 -0.003934 0.002302 0.001620 -0.007358 -0.004401 -0.010994 0.003031 -0.007296 -0.002731 -0.024953 -0.015199 0.026945 0.002452 -0.007296 -0.004081 -0.010116 -0.005091 0.003583 0.034747 0.021843 -0.016764 0.003477 0.002527 0.004677 0.012795 0.007695 0.072911 0.001983 -0.008919 0.074196 -0.006062 0.005975 0.074546 0.005422 0.002566 0.054035 -0.003064 0.000041 -0.057405 0.073979 -0.041154 -0.069307 -0.000938 0.088867 -0.071735 -0.075355 -0.040343 -0.083250 0.000104 0.001829 -0.001031 -0.000523 -0.009444 0.001662 -0.000155 0.006438 0.004721 -0.003823 -0.006557 0.003437 -0.001480 0.007297 -0.005789 -0.002581 0.001720 0.001957 -0.009055 -0.006487 -0.011057 0.004033 -0.007637 -0.003572 -0.020110 -0.011748 0.022498 0.002045 -0.005918 -0.003840 -0.010636 -0.005357 0.004673 0.029633 0.018373 -0.012891 0.003790 0.002762 0.005242 0.012649 0.007632 0.073013 0.001834 -0.008997 0.074328 -0.006217 0.005876 0.074619 0.005252 0.002480 0.054050 -0.003853 -0.000176 -0.057838 0.073214 -0.041846 -0.069721 -0.001652 0.088405 -0.072440 -0.076099 -0.040517 -0.084572 0.001201 0.002180 -0.000551 0.002520 -0.012342 0.003067 0.000575 0.007067 0.006088 -0.004645 -0.003517 0.002940 -0.000341 0.012244 -0.007957 0.001347 -0.000178 -0.000876 -0.014921 -0.012432 -0.011227 0.007737 -0.008105 -0.006459 -0.005313 -0.000617 0.010152 0.000554 -0.002413 -0.002660 -0.012568 -0.006558 0.008337 0.014760 0.008587 0.000156 0.003964 0.003227 0.007549 0.012748 0.007781 0.073057 0.001928 -0.008869 0.074408 -0.006116 0.005917 0.074623 0.005318 0.002564 0.053953 -0.005076 -0.000326 -0.058248 0.072084 -0.042969 -0.070233 -0.002623 0.087738 -0.073512 -0.077147 -0.040599 -0.086856 0.003852 0.002591 0.000912 0.005689 -0.016024 0.005196 0.001624 0.010125 0.009258 -0.007871 0.000270 0.002206 0.001705 0.022469 -0.013293 0.007414 -0.004372 -0.005647 -0.025292 -0.026268 -0.011298 0.017478 -0.008921 -0.010619 0.022930 0.019213 -0.016328 -0.002256 0.005019 -0.000481 -0.015946 -0.008723 0.015701 -0.015343 -0.011316 0.025130 0.004899 0.004700 0.012072 0.012942 0.007833 0.073048 0.002122 -0.008813 0.074336 -0.005922 0.006015 0.074639 0.005531 0.002641 0.054057 -0.004032 -0.000054 -0.057939 0.073047 -0.042144 -0.069963 -0.001725 0.088287 -0.072937 -0.076150 -0.040380 -0.085517 0.002103 0.002252 -0.000959 0.002815 -0.013832 0.003829 0.000034 0.007904 0.007469 -0.006669 -0.002789 0.002698 0.000543 0.016301 -0.010282 0.002590 -0.002210 -0.002908 -0.018522 -0.018299 -0.011174 0.010184 -0.008964 -0.007608 0.006420 0.007703 0.000700 -0.000150 0.000508 -0.001794 -0.013458 -0.007252 0.011230 0.003787 0.001353 0.009743 0.004510 0.003939 0.009332 0.012896 0.007721 0.073234 0.002057 -0.008929 0.074567 -0.005998 0.005915 0.074797 0.005459 0.002542 0.054221 -0.004276 -0.000270 -0.058075 0.072960 -0.042436 -0.069704 -0.002050 0.088153 -0.072923 -0.076541 -0.040650 -0.085327 0.001889 0.001582 -0.000950 0.002940 -0.012368 0.003092 0.000423 0.006217 0.006498 -0.005574 -0.000991 0.002389 -0.000798 0.013527 -0.008329 0.005695 -0.001386 -0.002864 -0.016750 -0.016401 -0.009865 0.008549 -0.007113 -0.007337 0.006719 0.008243 -0.001787 -0.000635 0.000981 -0.001009 -0.012391 -0.007172 0.010007 0.001740 -0.000117 0.010886 0.003685 0.002952 0.008481 0.012868 0.007740 0.073044 0.001958 -0.008935 0.074459 -0.006118 0.005928 0.074590 0.005350 0.002577 0.054126 -0.004852 -0.000494 -0.058484 0.072780 -0.042950 -0.069137 -0.002809 0.088139 -0.073170 -0.077478 -0.041146 -0.084950 0.001284 -0.000489 -0.000161 0.003137 -0.006799 0.000902 0.001796 0.001179 0.002365 -0.002507 0.002725 0.000959 -0.004263 0.004905 -0.003294 0.011404 -0.000311 -0.001299 -0.010787 -0.013310 -0.005069 0.000039 -0.003317 -0.005042 0.011230 0.010992 -0.005989 -0.001880 0.003060 0.000264 -0.008755 -0.006857 0.005801 -0.003398 -0.003431 0.014967 0.001001 0.000794 0.005117 0.013259 0.007837 0.073004 0.002232 -0.008900 0.074523 -0.005856 0.006011 0.074474 0.005604 0.002655 0.054167 -0.005495 -0.000845 -0.059380 0.073121 -0.044004 -0.067880 -0.003840 0.088352 -0.073663 -0.078966 -0.042142 -0.083842 -0.000673 -0.005089 0.000316 0.002427 0.005006 -0.004684 0.004052 -0.009170 -0.003639 0.001831 0.008896 -0.000971 -0.012055 -0.010139 0.007169 0.022214 0.001493 -0.001175 0.001771 -0.007487 0.005845 -0.016346 0.000939 -0.001792 0.018940 0.019054 -0.016249 -0.003791 0.007461 0.003480 -0.000939 -0.006006 -0.002003 -0.013781 -0.010415 0.023312 -0.003711 -0.003506 -0.001012 0.013313 0.007890 0.073137 0.002260 -0.008827 0.074635 -0.005812 0.006062 0.074594 0.005637 0.002716 0.054212 -0.005643 -0.001003 -0.059473 0.073131 -0.044154 -0.067727 -0.004250 0.088317 -0.073609 -0.079319 -0.042337 -0.083843 -0.001424 -0.005300 0.000108 0.002735 0.006483 -0.004769 0.004093 -0.009902 -0.004446 0.003754 0.008626 -0.001522 -0.012228 -0.011314 0.007954 0.018326 0.000318 -0.000925 0.003346 -0.005916 0.007276 -0.015309 0.001053 -0.000778 0.006405 0.011478 -0.005381 -0.004288 0.006816 0.003219 0.000767 -0.005116 -0.001781 -0.000569 -0.001693 0.011218 -0.004924 -0.004199 -0.002096 0.013381 0.007796 0.072964 0.002307 -0.008895 0.074498 -0.005760 0.005974 0.074462 0.005680 0.002643 0.054110 -0.005740 -0.001237 -0.059542 0.073109 -0.044362 -0.067707 -0.004490 0.088141 -0.073610 -0.079539 -0.042583 -0.083939 -0.001669 -0.005360 0.000070 0.002701 0.007060 -0.004710 0.004048 -0.010490 -0.005009 0.004915 0.008711 -0.001672 -0.012117 -0.012086 0.008504 0.016125 0.000141 -0.000530 0.004615 -0.004734 0.008854 -0.014714 0.001400 -0.000249 -0.002974 0.006685 0.001939 -0.004625 0.006424 0.002687 0.001932 -0.004753 -0.001979 0.008428 0.004161 0.003948 -0.005613 -0.004636 -0.003090 0.013466 0.007906 0.073117 0.002347 -0.008784 0.074665 -0.005733 0.006103 0.074619 0.005698 0.002762 0.054258 -0.005866 -0.001382 -0.059892 0.073140 -0.044501 -0.067795 -0.005027 0.088156 -0.073750 -0.079956 -0.042736 -0.084245 -0.002609 -0.004826 -0.000280 0.002662 0.008626 -0.004635 0.003733 -0.011330 -0.006105 0.006098 0.008251 -0.002515 -0.011251 -0.013979 0.010030 0.011754 -0.001191 -0.000766 0.006789 -0.002660 0.010873 -0.013612 0.002381 0.001634 -0.018893 -0.004972 0.015792 -0.005364 0.005707 0.002347 0.004247 -0.003657 -0.001694 0.025537 0.015485 -0.011231 -0.007161 -0.005361 -0.004428 0.013251 0.007771 0.073093 0.002138 -0.008857 0.074635 -0.005942 0.005998 0.074645 0.005448 0.002656 0.054230 -0.006171 -0.001828 -0.059879 0.072713 -0.044711 -0.068186 -0.005732 0.087779 -0.073639 -0.080470 -0.043030 -0.085106 -0.002689 -0.003228 -0.000121 0.003169 0.007334 -0.002676 0.003321 -0.009063 -0.005376 0.007318 0.004580 -0.003097 -0.005427 -0.009644 0.008867 0.000821 -0.002885 -0.001462 0.005667 -0.000079 0.009704 -0.004778 0.001785 0.002218 -0.015243 -0.003115 0.012706 -0.006036 0.003289 0.000581 0.004597 -0.002900 0.000934 0.022113 0.013296 -0.007612 -0.008070 -0.005148 -0.004459 0.013138 0.007751 0.073054 0.001974 -0.008722 0.074558 -0.006091 0.006022 0.074727 0.005243 0.002717 0.054131 -0.006585 -0.002764 -0.060201 0.071977 -0.044864 -0.069805 -0.007251 0.086983 -0.073768 -0.081373 -0.043464 -0.088081 -0.002479 0.002166 0.000772 0.004131 0.002674 0.004035 0.001305 -0.001260 -0.002923 0.009999 -0.003858 -0.004658 0.005017 0.000425 0.004306 -0.027281 -0.010173 -0.003984 0.003539 0.004184 0.008494 0.016478 0.000336 0.005091 -0.002023 0.002931 0.002642 -0.007410 -0.003330 -0.003687 0.006579 0.000176 0.008773 0.011187 0.006291 0.000866 -0.010072 -0.004220 -0.004340 0.013148 0.007737 0.073042 0.001960 -0.008761 0.074514 -0.006070 0.005977 0.074622 0.005262 0.002638 0.054066 -0.006693 -0.003057 -0.060468 0.071589 -0.044922 -0.070455 -0.007121 0.086674 -0.074065 -0.081495 -0.043748 -0.089166 -0.000838 0.002529 0.001419 0.003982 -0.000278 0.003794 0.000090 0.001585 -0.000677 0.007907 -0.005135 -0.002972 0.005939 -0.002206 0.003012 -0.019774 -0.008291 -0.000868 0.001371 0.007662 0.004003 0.009927 -0.000077 0.003794 0.008984 0.010360 -0.004728 -0.005574 -0.003795 -0.001082 0.005522 -0.000790 0.005819 0.000829 -0.000558 0.009152 -0.008946 -0.003546 -0.002755 0.013278 0.007916 0.073187 0.002058 -0.008570 0.074561 -0.005956 0.006098 0.074634 0.005388 0.002751 0.054067 -0.007111 -0.003393 -0.060662 0.070592 -0.044607 -0.071748 -0.006377 0.086105 -0.074689 -0.081495 -0.044238 -0.091690 0.005157 0.004417 0.002419 0.004761 -0.007492 0.003398 -0.002439 0.007303 0.004091 0.002705 -0.007968 0.001990 0.008703 -0.008835 0.000165 -0.004980 -0.003755 0.004550 -0.005938 0.013358 -0.005859 -0.004886 -0.001283 0.000380 0.033065 0.026345 -0.022630 -0.001006 -0.004337 0.005109 0.003492 -0.002238 -0.000732 -0.023069 -0.016029 0.028323 -0.005943 -0.001549 0.001136 0.013249 0.007855 0.073243 0.002014 -0.008646 0.074620 -0.006000 0.006019 0.074672 0.005346 0.002654 0.054183 -0.007237 -0.003584 -0.060643 0.070309 -0.044726 -0.071820 -0.006248 0.085900 -0.074727 -0.081590 -0.044478 -0.091867 0.005794 0.004326 0.003507 0.004914 -0.008164 0.003529 -0.002158 0.007761 0.005264 0.001697 -0.008073 0.002835 0.008503 -0.009978 -0.000352 0.000120 -0.001071 0.004986 -0.007028 0.012835 -0.006913 -0.007704 -0.001218 -0.000358 0.026188 0.023415 -0.019033 -0.000254 -0.004262 0.006077 0.002716 -0.002799 -0.002083 -0.017663 -0.012563 0.023114 -0.004969 -0.001206 0.001766 0.013103 0.007543 0.073193 0.001842 -0.009012 0.074537 -0.006142 0.005654 0.074528 0.005213 0.002249 0.054001 -0.007598 -0.004312 -0.060957 0.069509 -0.045235 -0.072254 -0.005984 0.085130 -0.075059 -0.081975 -0.045317 -0.092628 0.008374 0.003241 0.005244 0.003788 -0.010699 0.002269 -0.002098 0.010367 0.007945 -0.001662 -0.006334 0.005864 0.007253 -0.012153 -0.001882 0.010380 0.001852 0.007748 -0.009357 0.012813 -0.010828 -0.014649 -0.000720 -0.002632 0.010096 0.015600 -0.004261 0.002706 -0.004132 0.008857 -0.000201 -0.004208 -0.006153 -0.000309 -0.001560 0.008823 -0.002289 -0.000768 0.003645 0.013028 0.007625 0.073093 0.001721 -0.008972 0.074390 -0.006288 0.005636 0.074302 0.005096 0.002202 0.053829 -0.008312 -0.004893 -0.061827 0.067907 -0.045360 -0.073498 -0.004981 0.084296 -0.076230 -0.082330 -0.046300 -0.094606 0.014440 0.001461 0.006863 0.002794 -0.014326 0.000815 -0.003074 0.014049 0.013250 -0.007274 -0.005343 0.010401 0.004816 -0.015734 -0.002997 0.030882 0.011509 0.014539 -0.014117 0.011367 -0.018986 -0.031559 -0.003140 -0.006094 -0.023887 -0.006715 0.024599 0.008604 -0.002992 0.014522 -0.005248 -0.006280 -0.014230 0.034209 0.020636 -0.019631 0.003572 0.001276 0.007495 0.013252 0.007739 0.073093 0.001974 -0.008792 0.074417 -0.006068 0.005814 0.074402 0.005306 0.002429 0.053944 -0.007858 -0.004326 -0.061503 0.068827 -0.045012 -0.073039 -0.005177 0.084899 -0.075938 -0.081859 -0.045612 -0.093836 0.011132 0.002382 0.005527 0.003747 -0.012249 0.001390 -0.002488 0.011857 0.010439 -0.004166 -0.006309 0.007898 0.005578 -0.014364 -0.002242 0.018953 0.006128 0.011606 -0.011051 0.012227 -0.014774 -0.022967 -0.002569 -0.004373 -0.006322 0.005002 0.010256 0.005472 -0.003499 0.011373 -0.002347 -0.005046 -0.009844 0.015661 0.008905 -0.004185 0.000401 0.000395 0.005388 0.013198 0.007741 0.073086 0.001899 -0.008824 0.074469 -0.006152 0.005799 0.074456 0.005226 0.002393 0.053999 -0.007883 -0.004566 -0.061797 0.068643 -0.045259 -0.072870 -0.005222 0.084653 -0.075908 -0.082077 -0.045784 -0.093284 0.011010 0.001390 0.004986 0.002621 -0.010080 0.002045 -0.001420 0.009710 0.009751 -0.004188 -0.004063 0.007311 0.002684 -0.010161 -0.001766 0.017180 0.007885 0.011386 -0.009988 0.007959 -0.013329 -0.017941 -0.003681 -0.003554 -0.007081 0.003116 0.010805 0.005251 -0.003068 0.009495 -0.003832 -0.004765 -0.008353 0.016174 0.009094 -0.005841 0.001897 0.000514 0.004913 0.013134 0.007717 0.073165 0.001819 -0.008865 0.074660 -0.006311 0.005756 0.074655 0.005064 0.002321 0.054236 -0.007955 -0.005101 -0.061879 0.068108 -0.045944 -0.071486 -0.005148 0.084031 -0.075345 -0.082581 -0.046339 -0.090965 0.009515 -0.002993 0.003191 -0.000672 -0.005431 0.003054 0.002150 0.003217 0.007225 -0.004859 0.002631 0.005984 -0.005610 0.003297 -0.002455 0.008851 0.012270 0.010310 -0.006063 -0.005930 -0.007991 -0.004139 -0.007086 -0.002436 -0.008385 -0.000021 0.011205 0.005492 -0.001902 0.003726 -0.008447 -0.003460 -0.004026 0.019664 0.011295 -0.008230 0.006374 0.000537 0.003404 0.013199 0.007934 0.072934 0.001832 -0.008698 0.074691 -0.006459 0.005931 0.074689 0.004913 0.002423 0.054355 -0.007924 -0.005936 -0.062783 0.067167 -0.047022 -0.069428 -0.004741 0.082990 -0.074955 -0.083359 -0.047185 -0.086914 0.006481 -0.012165 0.000226 -0.006691 0.005571 0.005110 0.009250 -0.009832 0.002563 -0.006698 0.013322 0.001856 -0.022802 0.027774 -0.001277 -0.006898 0.022824 0.010226 0.002932 -0.034360 -0.000443 0.028361 -0.012979 -0.001778 -0.016222 -0.005672 0.016666 0.005241 0.000344 -0.008085 -0.017414 -0.000643 0.004565 0.024481 0.014132 -0.012498 0.015351 0.001247 0.000282 0.013153 0.007860 0.073061 0.001813 -0.008732 0.074608 -0.006395 0.005871 0.074656 0.004986 0.002414 0.054209 -0.007950 -0.005439 -0.062354 0.067631 -0.046418 -0.070415 -0.004938 0.083600 -0.075207 -0.082976 -0.046709 -0.088813 0.007393 -0.007177 0.002281 -0.003131 -0.001098 0.004410 0.005251 -0.003150 0.005202 -0.004573 0.007732 0.004078 -0.013186 0.015546 -0.001629 0.000671 0.017044 0.009781 -0.001808 -0.020174 -0.004695 0.009671 -0.010969 -0.003175 -0.010832 -0.000872 0.013931 0.005348 -0.000811 -0.001662 -0.012632 -0.002354 0.000016 0.022203 0.012963 -0.010269 0.010299 0.000875 0.001984 0.012960 0.007768 0.072907 0.001602 -0.008741 0.074547 -0.006605 0.005788 0.074599 0.004742 0.002368 0.054220 -0.008270 -0.005880 -0.061759 0.067673 -0.046736 -0.070000 -0.005364 0.082965 -0.074162 -0.083224 -0.047116 -0.087451 0.004784 -0.007110 0.000197 -0.003897 0.002946 0.003511 0.006600 -0.004873 0.003057 -0.004431 0.007112 0.003303 -0.011602 0.015164 -0.001014 -0.000243 0.012263 0.007343 -0.000328 -0.018316 -0.002623 0.010489 -0.006414 -0.001414 0.017329 0.014404 -0.005767 0.002785 -0.000633 -0.001974 -0.009938 -0.001066 0.001069 -0.004244 -0.003886 0.009690 0.009184 -0.000007 0.001722 0.013185 0.008050 0.072987 0.001810 -0.008414 0.074643 -0.006396 0.006070 0.074706 0.004941 0.002668 0.054253 -0.008145 -0.005848 -0.061238 0.068078 -0.046606 -0.069537 -0.005284 0.082895 -0.073272 -0.083073 -0.047086 -0.086160 0.003216 -0.006109 -0.001509 -0.004418 0.005009 0.002773 0.007425 -0.006402 0.001466 -0.003991 0.006717 0.002847 -0.009756 0.014628 -0.000636 -0.000908 0.009121 0.005244 0.000242 -0.017461 -0.000662 0.011234 -0.003645 -0.001053 0.031899 0.022161 -0.018950 0.001312 -0.000102 -0.001981 -0.007778 -0.000007 0.001950 -0.022142 -0.015238 0.022376 0.008549 -0.000402 0.001754 0.013222 0.007816 0.072900 0.001841 -0.008517 0.074532 -0.006352 0.005844 0.074642 0.004949 0.002521 0.054306 -0.008280 -0.006349 -0.060488 0.068469 -0.046991 -0.069286 -0.005524 0.082244 -0.072254 -0.082981 -0.047582 -0.085274 0.001318 -0.004474 -0.003018 -0.003987 0.006246 0.001787 0.005036 -0.006614 -0.000849 -0.003326 0.004389 0.002623 -0.005240 0.010728 -0.000372 0.000437 0.002855 0.002958 0.000739 -0.011531 0.000910 0.006015 0.000165 -0.000369 0.026332 0.020507 -0.013065 -0.000730 -0.000258 -0.000442 -0.003586 0.000611 0.001440 -0.014705 -0.010617 0.017633 0.006356 -0.000994 0.001686 0.013234 0.007505 0.073072 0.001743 -0.008602 0.074685 -0.006371 0.005540 0.074889 0.004858 0.002340 0.054528 -0.008897 -0.007537 -0.057263 0.069699 -0.047703 -0.068095 -0.006452 0.080729 -0.068155 -0.083013 -0.048710 -0.081762 -0.006374 0.002540 -0.008398 -0.001725 0.008962 -0.002377 0.004762 -0.006510 -0.006801 -0.001904 -0.002237 0.001787 0.008424 -0.000810 0.001326 0.006774 -0.018880 -0.006656 0.004012 0.011248 0.007497 -0.009660 0.013594 0.001754 0.004102 0.006520 -0.000475 -0.006614 -0.000052 0.005183 0.008692 0.003127 0.000933 0.005035 0.001828 0.002003 -0.000323 -0.002893 0.002326 0.013245 0.007486 0.072846 0.001769 -0.008710 0.074453 -0.006329 0.005515 0.074619 0.004904 0.002241 0.054221 -0.008769 -0.007453 -0.057664 0.069565 -0.047655 -0.068281 -0.006317 0.080962 -0.068649 -0.083101 -0.048586 -0.082185 -0.005230 0.001504 -0.008037 -0.001995 0.008256 -0.001994 0.005286 -0.006486 -0.006057 -0.002320 -0.001189 0.001767 0.005061 0.001148 0.001437 0.004949 -0.013355 -0.004531 0.003396 0.007110 0.006131 -0.007251 0.010561 0.000588 0.009530 0.009046 -0.001037 -0.005429 0.000028 0.003960 0.006285 0.002454 0.001002 0.001888 -0.000144 0.005321 0.000861 -0.002734 0.002091 0.013188 0.007413 0.073006 0.001702 -0.008764 0.074615 -0.006401 0.005445 0.074773 0.004833 0.002189 0.054391 -0.008847 -0.007558 -0.057692 0.069572 -0.047752 -0.068393 -0.006419 0.080804 -0.068657 -0.083100 -0.048699 -0.082229 -0.005780 0.002011 -0.008117 -0.001847 0.008875 -0.002268 0.004945 -0.006336 -0.006496 -0.001971 -0.001468 0.001588 0.006529 0.000555 0.001825 0.005798 -0.014726 -0.005230 0.003586 0.008578 0.006840 -0.008125 0.011713 0.001568 0.008352 0.008085 -0.001484 -0.005852 -0.000221 0.004468 0.007013 0.002600 0.001058 0.002351 0.000077 0.004148 0.000473 -0.002822 0.002285 0.013286 0.007575 0.072996 0.001797 -0.008604 0.074551 -0.006305 0.005606 0.074721 0.004924 0.002338 0.054330 -0.008883 -0.007509 -0.057099 0.069739 -0.047863 -0.068355 -0.006508 0.081106 -0.068317 -0.082999 -0.048744 -0.082809 -0.003983 0.002303 -0.005370 -0.001548 0.006037 -0.001847 0.002970 -0.004368 -0.005244 -0.001804 -0.002023 0.001046 0.006394 -0.000163 0.000145 0.002500 -0.011543 -0.003700 0.004145 0.006729 0.006855 -0.004735 0.008466 0.001918 -0.001500 0.003194 0.003099 -0.004659 -0.000051 0.003013 0.005997 0.003416 0.001201 0.010803 0.005440 -0.002593 0.000368 -0.001340 0.001459 0.013242 0.007634 0.072936 0.001711 -0.008539 0.074441 -0.006371 0.005649 0.074606 0.004850 0.002379 0.054315 -0.009187 -0.007594 -0.056482 0.069874 -0.048328 -0.068911 -0.006851 0.081535 -0.068232 -0.083003 -0.049103 -0.084894 -0.001245 0.003964 -0.001127 -0.001054 0.001096 -0.001836 -0.001921 0.000805 -0.003761 -0.000092 -0.002683 -0.000907 0.005152 -0.001737 -0.001920 -0.003439 -0.005511 -0.002958 0.005926 0.003688 0.007197 0.000991 0.004039 0.003176 -0.017464 -0.009355 0.017405 -0.002683 0.000053 0.000471 0.004113 0.004919 0.001625 0.027309 0.015806 -0.015137 0.000143 0.001283 -0.000008 0.013317 0.007661 0.072991 0.001768 -0.008530 0.074467 -0.006319 0.005671 0.074637 0.004902 0.002381 0.054361 -0.009227 -0.007565 -0.056228 0.069989 -0.048608 -0.069171 -0.006900 0.081849 -0.068297 -0.082908 -0.049267 -0.086000 -0.000126 0.004253 0.000602 -0.000911 -0.000871 -0.001660 -0.003790 0.001995 -0.002446 -0.000081 -0.002996 -0.001339 0.004138 -0.002321 -0.002496 -0.004939 -0.002838 -0.001990 0.006127 0.001507 0.006808 0.002901 0.002396 0.002854 -0.009641 -0.003446 0.011811 -0.001457 0.000214 -0.000320 0.003124 0.005214 0.001522 0.019496 0.010834 -0.009721 0.000537 0.002466 -0.000385 0.013198 0.007384 0.072808 0.001626 -0.008841 0.074257 -0.006434 0.005370 0.074376 0.004778 0.002048 0.054160 -0.009604 -0.007967 -0.055947 0.069895 -0.049547 -0.069838 -0.007324 0.082038 -0.068594 -0.082964 -0.049946 -0.088188 0.002066 0.004776 0.006475 -0.000301 -0.005873 -0.001673 -0.006972 0.007578 0.000825 0.000445 -0.003191 -0.003598 0.001908 -0.003706 -0.004338 -0.007164 0.006758 0.000539 0.006085 -0.003043 0.005524 0.007618 -0.004102 0.003387 0.011674 0.012032 -0.002621 0.001793 0.000082 -0.002712 -0.000385 0.005532 0.001004 -0.001045 -0.002192 0.005773 0.001108 0.004810 -0.001622 0.013192 0.007505 0.072945 0.001609 -0.008706 0.074400 -0.006454 0.005485 0.074510 0.004751 0.002169 0.054338 -0.009693 -0.007774 -0.055864 0.069773 -0.049649 -0.069734 -0.007406 0.082324 -0.068696 -0.082910 -0.049876 -0.088525 0.002746 0.003874 0.007102 0.000685 -0.006389 -0.000677 -0.006828 0.007337 0.001962 -0.000016 -0.002686 -0.002690 0.001367 -0.003159 -0.004433 -0.005453 0.008371 0.001116 0.004068 -0.003282 0.003331 0.005899 -0.004855 0.002762 0.012127 0.010850 -0.004565 0.002753 0.000458 -0.001992 -0.000707 0.005100 0.000417 -0.001212 -0.002214 0.005525 0.001710 0.005115 -0.001232 0.013083 0.007430 0.072913 0.001508 -0.008806 0.074409 -0.006511 0.005393 0.074391 0.004662 0.002036 0.054241 -0.010049 -0.007913 -0.056196 0.069287 -0.050149 -0.069625 -0.007752 0.082346 -0.069070 -0.082878 -0.049977 -0.088638 0.002544 0.000290 0.007410 0.002155 -0.006252 -0.000090 -0.006285 0.006806 0.004341 0.001372 0.000321 -0.001209 0.000242 -0.002753 -0.003739 0.000036 0.010485 0.002395 -0.001276 -0.002547 -0.002503 0.002348 -0.006824 0.000795 0.011818 0.012571 -0.003064 0.005680 0.000862 -0.000167 -0.002304 0.003223 -0.001652 -0.000835 -0.001959 0.005395 0.003154 0.005418 -0.000337 0.013119 0.007450 0.073153 0.001538 -0.008847 0.074671 -0.006445 0.005345 0.074495 0.004690 0.001948 0.054425 -0.010399 -0.007758 -0.057304 0.068404 -0.051201 -0.069543 -0.008160 0.082673 -0.070433 -0.082320 -0.050091 -0.089189 0.001692 -0.006264 0.009800 0.003606 -0.004614 0.001014 -0.005015 0.005647 0.010042 0.000595 0.004356 0.002460 -0.001330 -0.002065 -0.002456 0.011314 0.016797 0.004439 -0.009272 -0.001575 -0.013348 -0.004074 -0.010151 -0.004022 0.009819 0.012191 -0.004423 0.011624 0.001951 0.003986 -0.005061 -0.000199 -0.005079 -0.000536 -0.001758 0.005353 0.006208 0.006165 0.001957 0.013048 0.007250 0.073345 0.001445 -0.009013 0.074843 -0.006568 0.005140 0.074706 0.004580 0.001796 0.054627 -0.010463 -0.007913 -0.057599 0.068046 -0.051517 -0.069103 -0.008452 0.082241 -0.070384 -0.082347 -0.050157 -0.088624 0.000538 -0.006981 0.008147 0.003048 -0.003231 0.001535 -0.003243 0.003854 0.009159 0.000705 0.004478 0.002743 -0.001329 0.000663 -0.001360 0.009713 0.014200 0.004111 -0.009357 -0.000928 -0.013570 -0.002474 -0.008457 -0.004076 0.004495 0.011229 0.000971 0.010918 0.001581 0.003580 -0.004273 -0.001169 -0.004350 0.006091 0.002122 -0.000607 0.005881 0.004814 0.001907 0.012893 0.007180 0.073461 0.001302 -0.009033 0.074980 -0.006727 0.005086 0.074841 0.004390 0.001774 0.054753 -0.010561 -0.008175 -0.057518 0.067208 -0.051736 -0.067153 -0.009274 0.081282 -0.069046 -0.082527 -0.049721 -0.085901 -0.002295 -0.008094 0.001425 0.001963 0.001118 0.002998 0.002543 -0.001259 0.008113 0.001631 0.006059 0.002062 -0.001825 0.007775 0.001665 0.005778 0.007661 0.002710 -0.009874 0.001289 -0.012914 0.001280 -0.004354 -0.004121 -0.016100 -0.002003 0.014525 0.009247 0.001488 0.002305 -0.002133 -0.003364 -0.002421 0.028244 0.015862 -0.016265 0.004838 0.001166 0.001501 0.013209 0.007357 0.073330 0.001633 -0.008789 0.074898 -0.006427 0.005272 0.074747 0.004651 0.002018 0.054497 -0.010083 -0.008399 -0.058238 0.066152 -0.051892 -0.063946 -0.010331 0.079637 -0.067155 -0.082236 -0.048511 -0.081148 -0.008663 -0.011703 -0.010897 0.002126 0.010963 0.006680 0.011228 -0.011428 0.004028 0.005190 0.008986 0.001950 -0.002755 0.021441 0.007746 -0.000321 -0.006325 -0.000101 -0.011457 0.005074 -0.010250 0.010075 0.006663 -0.005637 -0.066874 -0.030456 0.046729 0.006558 0.001414 -0.000468 0.002831 -0.007415 0.001256 0.071938 0.042008 -0.048469 0.003554 -0.005915 0.000449 0.012991 0.007703 0.073384 0.001391 -0.008532 0.074911 -0.006626 0.005588 0.074744 0.004491 0.002273 0.054620 -0.010296 -0.007833 -0.057986 0.066745 -0.051345 -0.065890 -0.009743 0.080999 -0.068391 -0.082357 -0.048700 -0.083877 -0.004726 -0.009282 -0.002858 0.002243 0.004927 0.004240 0.005474 -0.004480 0.006751 0.002812 0.007459 0.002158 -0.002120 0.013042 0.003570 0.003691 0.002647 0.001324 -0.010653 0.002122 -0.011599 0.003746 -0.001869 -0.004031 -0.033257 -0.017152 0.025570 0.008268 0.001819 0.001278 -0.000426 -0.004310 -0.001198 0.043868 0.025804 -0.027797 0.004483 -0.000879 0.001078 0.012969 0.007486 0.073392 0.001382 -0.008692 0.074938 -0.006650 0.005390 0.074779 0.004449 0.002106 0.054646 -0.010391 -0.008067 -0.057828 0.066687 -0.051566 -0.065669 -0.009820 0.080733 -0.068147 -0.082481 -0.048937 -0.083758 -0.004885 -0.009298 -0.003712 0.002220 0.005175 0.004374 0.006014 -0.005253 0.006229 0.003108 0.007534 0.002028 -0.002611 0.013740 0.004102 0.003223 0.001481 0.001128 -0.010227 0.003513 -0.011029 0.004531 0.000355 -0.003826 -0.031149 -0.014872 0.024277 0.007814 0.001614 0.000932 0.000064 -0.004761 -0.000899 0.041609 0.024152 -0.026854 0.004144 -0.001831 0.000897 0.013183 0.007442 0.073355 0.001600 -0.008702 0.074887 -0.006457 0.005362 0.074757 0.004633 0.002104 0.054593 -0.010205 -0.008232 -0.057770 0.066612 -0.051612 -0.064911 -0.009898 0.080210 -0.067540 -0.082377 -0.048805 -0.082828 -0.006055 -0.009208 -0.006660 0.002038 0.006642 0.004735 0.007737 -0.007657 0.004431 0.004454 0.007493 0.001471 -0.003004 0.015843 0.005513 0.001713 -0.001419 0.000631 -0.009478 0.004365 -0.009891 0.006908 0.003119 -0.003695 -0.029599 -0.009932 0.021290 0.006793 0.001600 -0.000099 0.001812 -0.005586 -0.000109 0.036213 0.020724 -0.022525 0.003377 -0.003750 0.000366 0.013235 0.007325 0.073397 0.001647 -0.008775 0.074948 -0.006436 0.005255 0.074835 0.004641 0.002037 0.054674 -0.010103 -0.008650 -0.057492 0.066160 -0.051759 -0.063039 -0.010501 0.079123 -0.066030 -0.082574 -0.048500 -0.080581 -0.008261 -0.009488 -0.012341 0.001539 0.010415 0.006167 0.010998 -0.011897 0.001514 0.005770 0.007753 0.001193 -0.003560 0.020435 0.009012 -0.002054 -0.008202 -0.000109 -0.007347 0.007285 -0.006280 0.011016 0.010581 -0.004452 -0.019337 -0.002923 0.009973 0.004340 0.001459 -0.002143 0.004947 -0.007261 0.001576 0.024346 0.013429 -0.014208 0.001534 -0.007639 -0.000615 0.012926 0.007034 0.073502 0.001365 -0.008938 0.075053 -0.006762 0.005000 0.074961 0.004289 0.001876 0.054682 -0.010280 -0.009532 -0.056912 0.064802 -0.052040 -0.059240 -0.012074 0.076830 -0.062930 -0.083298 -0.047878 -0.075952 -0.011599 -0.009680 -0.025573 0.000402 0.017830 0.007192 0.019606 -0.019233 -0.006301 0.008372 0.008458 0.000218 -0.005898 0.029323 0.015285 -0.009816 -0.020845 -0.002937 -0.005062 0.012338 -0.002039 0.018050 0.021719 -0.002933 0.008279 0.014090 -0.005127 -0.000846 0.001291 -0.006197 0.010736 -0.010594 0.004984 -0.000656 -0.001515 0.002722 -0.002536 -0.015533 -0.002458 0.013193 0.007496 0.073358 0.001617 -0.008596 0.074905 -0.006441 0.005419 0.074754 0.004635 0.002203 0.054495 -0.009898 -0.008922 -0.057337 0.065541 -0.051517 -0.060823 -0.011299 0.077989 -0.064217 -0.082766 -0.047602 -0.077641 -0.010806 -0.009558 -0.019098 0.000145 0.014407 0.006068 0.016039 -0.015967 -0.001836 0.006826 0.007694 0.000753 -0.004561 0.024792 0.011628 -0.006283 -0.014719 -0.002179 -0.006405 0.009490 -0.002459 0.013457 0.015777 -0.003105 -0.004196 0.003911 0.000831 0.001865 0.001678 -0.004308 0.008033 -0.008687 0.003257 0.011705 0.006080 -0.005468 -0.000400 -0.011369 -0.001578 0.013269 0.007384 0.073378 0.001680 -0.008693 0.074869 -0.006400 0.005313 0.074741 0.004679 0.002112 0.054546 -0.009973 -0.009054 -0.056967 0.065745 -0.051671 -0.061153 -0.011134 0.078020 -0.064287 -0.082916 -0.048026 -0.078749 -0.008779 -0.007684 -0.017016 0.000614 0.012047 0.005381 0.013918 -0.013349 -0.002717 0.006628 0.006938 0.000543 -0.004273 0.021261 0.011178 -0.004692 -0.012299 -0.001318 -0.004980 0.009637 -0.002410 0.011789 0.015438 -0.002496 0.000105 0.006947 -0.001741 0.001982 0.002042 -0.004147 0.008100 -0.008257 0.002112 0.005668 0.002275 -0.001844 -0.001031 -0.010381 -0.001903 0.013187 0.007236 0.073443 0.001564 -0.008857 0.074747 -0.006501 0.005146 0.074658 0.004620 0.001944 0.054541 -0.010268 -0.009478 -0.055504 0.065985 -0.051810 -0.061199 -0.011066 0.077904 -0.063635 -0.083577 -0.048738 -0.080663 -0.003851 -0.002852 -0.012643 0.000751 0.004467 0.002997 0.008715 -0.007857 -0.003622 0.005634 0.004310 -0.000129 -0.004670 0.010858 0.009620 0.000312 -0.006185 0.000303 -0.000148 0.008567 -0.002183 0.005554 0.012945 -0.001284 0.018285 0.021216 -0.012440 0.002295 0.003671 -0.003701 0.007917 -0.006963 -0.001063 -0.011382 -0.007902 0.010523 -0.003358 -0.007623 -0.002767 0.013401 0.007261 0.073458 0.001721 -0.008836 0.074394 -0.006312 0.005141 0.074364 0.004868 0.001948 0.054400 -0.010547 -0.010056 -0.052567 0.067032 -0.051683 -0.061655 -0.010467 0.078119 -0.062447 -0.084631 -0.049869 -0.085370 0.007341 0.008755 -0.002042 0.002199 -0.009439 -0.001847 -0.004755 0.004330 -0.004531 0.004013 -0.000750 -0.001470 -0.005299 -0.010647 0.006969 0.011622 0.006323 0.004495 0.007953 0.007426 -0.000054 -0.008120 0.009588 0.002643 0.052465 0.039238 -0.037609 0.003292 0.007038 -0.003037 0.007859 -0.003994 -0.007785 -0.046131 -0.028129 0.034430 -0.007504 -0.001763 -0.004737 0.013154 0.007215 0.073354 0.001503 -0.008866 0.074620 -0.006560 0.005132 0.074532 0.004588 0.001930 0.054410 -0.010707 -0.009907 -0.053530 0.066593 -0.051692 -0.061551 -0.010800 0.078134 -0.062841 -0.084471 -0.049437 -0.083920 0.001779 0.003329 -0.007219 0.001414 -0.003798 0.000178 0.001347 -0.001386 -0.003219 0.004680 0.001500 -0.000755 -0.005597 -0.000982 0.007614 0.006495 0.000279 0.002460 0.004199 0.008116 -0.000994 -0.001039 0.011415 0.000562 0.039210 0.032414 -0.025693 0.002681 0.005473 -0.003382 0.007663 -0.005423 -0.004689 -0.030379 -0.018889 0.023863 -0.005754 -0.004558 -0.003800 0.013249 0.007232 0.073504 0.001584 -0.008880 0.074628 -0.006470 0.005131 0.074572 0.004700 0.001914 0.054537 -0.010573 -0.009947 -0.053121 0.066789 -0.051749 -0.061746 -0.010651 0.078196 -0.062856 -0.084546 -0.049727 -0.084565 0.004020 0.005239 -0.004461 0.001959 -0.005998 -0.000312 -0.001554 0.001692 -0.003533 0.004076 0.000437 -0.000992 -0.004976 -0.005097 0.007158 0.007750 0.003547 0.002734 0.005398 0.007241 -0.000722 -0.004032 0.009415 0.001870 0.030718 0.025776 -0.021170 0.003019 0.006115 -0.003038 0.007255 -0.004344 -0.005219 -0.021387 -0.013756 0.016563 -0.006329 -0.002436 -0.003830 0.013385 0.007291 0.073397 0.001698 -0.008832 0.074369 -0.006329 0.005170 0.074352 0.004872 0.001938 0.054412 -0.010588 -0.010155 -0.051572 0.067472 -0.051748 -0.062413 -0.010216 0.078597 -0.062722 -0.085144 -0.050549 -0.087260 0.011074 0.010869 0.004158 0.003321 -0.012799 -0.002378 -0.007946 0.008492 -0.003456 0.002436 -0.002313 -0.002085 -0.003304 -0.015114 0.003528 0.011398 0.010335 0.002825 0.009075 0.003954 -0.001314 -0.008942 0.003223 0.003435 0.000766 0.010669 -0.001347 0.003796 0.007903 -0.002748 0.005782 -0.001616 -0.006975 0.005329 0.001962 -0.001923 -0.007933 0.002725 -0.004281 0.013364 0.007237 0.073366 0.001684 -0.008866 0.074326 -0.006350 0.005129 0.074311 0.004851 0.001903 0.054357 -0.010682 -0.010257 -0.051280 0.067609 -0.051774 -0.062624 -0.010149 0.078676 -0.062737 -0.085312 -0.050732 -0.087927 0.011718 0.011299 0.004860 0.003538 -0.013999 -0.002573 -0.009263 0.009605 -0.003617 0.002280 -0.002700 -0.002128 -0.003358 -0.016313 0.003072 0.011868 0.011122 0.002862 0.009875 0.003949 -0.001016 -0.009214 0.002442 0.004263 -0.002162 0.009511 0.001066 0.003811 0.008038 -0.002697 0.005595 -0.001287 -0.007204 0.008417 0.003675 -0.004336 -0.008121 0.003343 -0.004341 0.013368 0.007251 0.073356 0.001692 -0.008853 0.074407 -0.006338 0.005140 0.074410 0.004870 0.001912 0.054385 -0.010592 -0.010218 -0.051407 0.067679 -0.051798 -0.062896 -0.010047 0.078832 -0.063015 -0.085316 -0.050838 -0.087771 0.010640 0.010136 0.005027 0.003774 -0.012406 -0.001838 -0.007534 0.008741 -0.002778 0.001996 -0.002438 -0.002252 -0.001856 -0.013746 0.002262 0.009002 0.010090 0.001121 0.007634 0.002386 -0.001631 -0.005904 0.001167 0.003544 -0.004140 0.008572 0.002577 0.003584 0.007741 -0.002959 0.004575 -0.000625 -0.004903 0.010508 0.004872 -0.006051 -0.007595 0.004084 -0.003589 0.013238 0.007289 0.073208 0.001618 -0.008790 0.074447 -0.006393 0.005195 0.074459 0.004777 0.001933 0.054382 -0.010408 -0.010106 -0.051512 0.067678 -0.051921 -0.063353 -0.009991 0.079191 -0.063562 -0.085387 -0.051077 -0.086862 0.006594 0.006316 0.006250 0.003931 -0.007288 -0.000026 -0.004223 0.007264 -0.001018 0.000915 -0.001765 -0.002486 0.002925 -0.005261 -0.000655 -0.000113 0.004686 -0.002793 0.002903 -0.001654 -0.003483 0.005434 -0.002615 0.000675 -0.009037 0.005261 0.007263 0.002517 0.006526 -0.003912 0.001764 0.001636 0.001528 0.016943 0.008650 -0.010922 -0.005685 0.006531 -0.001628 0.013082 0.007440 0.073167 0.001577 -0.008608 0.074797 -0.006447 0.005402 0.074858 0.004677 0.002061 0.054580 -0.009870 -0.009627 -0.052282 0.067767 -0.052187 -0.064791 -0.009762 0.080148 -0.065269 -0.085400 -0.051534 -0.085070 -0.000874 -0.002658 0.007095 0.004349 0.004106 0.003431 0.004071 0.004459 0.002816 -0.001201 -0.000275 -0.003030 0.012466 0.010109 -0.006060 -0.018490 -0.003788 -0.010591 -0.007615 -0.009022 -0.008560 0.027757 -0.012186 -0.003419 -0.021365 -0.002157 0.015199 0.000615 0.004318 -0.005186 -0.003918 0.006217 0.014968 0.030529 0.016620 -0.019587 -0.001949 0.011162 0.002935</matrix>
               </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="10.14241"
                           zFract="0.46014054"/>
                     <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"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1184"
                           xFract="0.95587446"
                           y3="2.04381"
                           yFract="0.4556868"
                           z3="8.97568"
                           zFract="0.40213153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0587"
                           xFract="0.13646528"
                           y3="0.61418"
                           yFract="0.13693725"
                           z3="5.36527"
                           zFract="0.24888964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3540"
                           xFract="0.13644132"
                           y3="2.86916"
                           yFract="0.63970641"
                           z3="5.52465"
                           zFract="0.24890068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65892"
                           xFract="0.6391445"
                           y3="0.61435"
                           yFract="0.13697515"
                           z3="5.5248"
                           zFract="0.24890817"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94151"
                           xFract="0.63754183"
                           y3="2.86142"
                           yFract="0.6379807"
                           z3="5.66369"
                           zFract="0.24800299"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23755"
                           xFract="0.28849132"
                           y3="1.2974"
                           yFract="0.28926762"
                           z3="7.49442"
                           zFract="0.34473555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5076"
                           xFract="0.28455092"
                           y3="3.54369"
                           yFract="0.79009926"
                           z3="7.71474"
                           zFract="0.34770726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81922"
                           xFract="0.78959451"
                           y3="1.27947"
                           yFract="0.28526996"
                           z3="7.71435"
                           zFract="0.34768567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12044"
                           xFract="0.78950336"
                           y3="3.54536"
                           yFract="0.7904716"
                           z3="7.8767"
                           zFract="0.34780143"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.68645"
                           xFract="0.60489509"
                           y3="2.71138"
                           yFract="0.60452786"
                           z3="10.18739"
                           zFract="0.46228015"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51494"
                           xFract="0.97052307"
                           y3="4.34291"
                           yFract="0.96829293"
                           z3="8.97407"
                           zFract="0.39418614"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.81997"
                           xFract="0.44806989"
                           y3="4.35585"
                           yFract="0.97117803"
                           z3="8.96064"
                           zFract="0.40130767"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31086"
                           xFract="0.41356406"
                           y3="2.03959"
                           yFract="0.45474592"
                           z3="8.96069"
                           zFract="0.409533"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.12963"
                           xFract="0.95859641"
                           y3="2.03885"
                           yFract="0.45458093"
                           z3="8.96082"
                           zFract="0.40140677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06116"
                           xFract="0.13677761"
                           y3="0.61565"
                           yFract="0.137265"
                           z3="5.35445"
                           zFract="0.24836993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35476"
                           xFract="0.13691255"
                           y3="2.86624"
                           yFract="0.63905537"
                           z3="5.51584"
                           zFract="0.24848797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65715"
                           xFract="0.63858019"
                           y3="0.61635"
                           yFract="0.13742107"
                           z3="5.51598"
                           zFract="0.24849407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94025"
                           xFract="0.63739042"
                           y3="2.86059"
                           yFract="0.63779564"
                           z3="5.67001"
                           zFract="0.248306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23872"
                           xFract="0.28855647"
                           y3="1.29885"
                           yFract="0.28959091"
                           z3="7.52578"
                           zFract="0.34620837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50606"
                           xFract="0.2842954"
                           y3="3.54331"
                           yFract="0.79001454"
                           z3="7.71336"
                           zFract="0.34764727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82061"
                           xFract="0.79003316"
                           y3="1.27794"
                           yFract="0.28492883"
                           z3="7.71135"
                           zFract="0.34754277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12654"
                           xFract="0.79016512"
                           y3="3.55002"
                           yFract="0.7915106"
                           z3="7.87977"
                           zFract="0.3479208"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.67292"
                           xFract="0.60344106"
                           y3="2.70092"
                           yFract="0.6021957"
                           z3="10.32234"
                           zFract="0.4686995"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50455"
                           xFract="0.96881536"
                           y3="4.3402"
                           yFract="0.96768871"
                           z3="8.96925"
                           zFract="0.39399338"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.82468"
                           xFract="0.44497001"
                           y3="4.39196"
                           yFract="0.9792291"
                           z3="8.91553"
                           zFract="0.39910686"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28822"
                           xFract="0.41059092"
                           y3="2.02695"
                           yFract="0.45192771"
                           z3="8.91573"
                           zFract="0.40749959"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16333"
                           xFract="0.96676421"
                           y3="2.02397"
                           yFract="0.45126329"
                           z3="8.91624"
                           zFract="0.39923245"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06607"
                           xFract="0.13740144"
                           y3="0.61858"
                           yFract="0.13791827"
                           z3="5.33281"
                           zFract="0.24733055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35629"
                           xFract="0.13785695"
                           y3="2.8604"
                           yFract="0.63775328"
                           z3="5.49822"
                           zFract="0.24766253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65361"
                           xFract="0.63744933"
                           y3="0.62037"
                           yFract="0.13831737"
                           z3="5.49832"
                           zFract="0.24766491"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93774"
                           xFract="0.63709063"
                           y3="2.85892"
                           yFract="0.6374233"
                           z3="5.68263"
                           zFract="0.24891106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24106"
                           xFract="0.28868567"
                           y3="1.30176"
                           yFract="0.29023973"
                           z3="7.58852"
                           zFract="0.34915492"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50299"
                           xFract="0.28378407"
                           y3="3.54257"
                           yFract="0.78984955"
                           z3="7.71059"
                           zFract="0.34752676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82339"
                           xFract="0.79091047"
                           y3="1.27488"
                           yFract="0.28424658"
                           z3="7.70536"
                           zFract="0.34725743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13875"
                           xFract="0.79149168"
                           y3="3.55933"
                           yFract="0.79358635"
                           z3="7.88589"
                           zFract="0.34815857"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.64588"
                           xFract="0.60053465"
                           y3="2.68002"
                           yFract="0.59753585"
                           z3="10.59224"
                           zFract="0.48153811"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.48377"
                           xFract="0.96539771"
                           y3="4.3348"
                           yFract="0.96648473"
                           z3="8.95959"
                           zFract="0.3936069"/>
                     <atom elementType="H"
                           id="a19"
                           x3="4.83409"
                           xFract="0.43876833"
                           y3="4.46418"
                           yFract="0.99533123"
                           z3="8.82531"
                           zFract="0.39470525"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24295"
                           xFract="0.40464878"
                           y3="2.00165"
                           yFract="0.44628683"
                           z3="8.82581"
                           zFract="0.40343278"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.23071"
                           xFract="0.98309704"
                           y3="1.9942"
                           yFract="0.44462578"
                           z3="8.82707"
                           zFract="0.39488341"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 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 a21" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06769"
                           xFract="0.13760802"
                           y3="0.61954"
                           yFract="0.13813231"
                           z3="5.32569"
                           zFract="0.24698857"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35679"
                           xFract="0.13816685"
                           y3="2.85848"
                           yFract="0.6373252"
                           z3="5.49242"
                           zFract="0.24739083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65245"
                           xFract="0.63707847"
                           y3="0.62169"
                           yFract="0.13861168"
                           z3="5.49252"
                           zFract="0.24739259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93691"
                           xFract="0.63699014"
                           y3="2.85838"
                           yFract="0.6373029"
                           z3="5.68678"
                           zFract="0.24911003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24182"
                           xFract="0.28872709"
                           y3="1.30271"
                           yFract="0.29045154"
                           z3="7.60915"
                           zFract="0.35012384"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50198"
                           xFract="0.28361546"
                           y3="3.54233"
                           yFract="0.78979604"
                           z3="7.70968"
                           zFract="0.34748717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8243"
                           xFract="0.79119746"
                           y3="1.27388"
                           yFract="0.28402362"
                           z3="7.70339"
                           zFract="0.34716359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14277"
                           xFract="0.79192901"
                           y3="3.56239"
                           yFract="0.7942686"
                           z3="7.88791"
                           zFract="0.34823711"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.63698"
                           xFract="0.59957701"
                           y3="2.67315"
                           yFract="0.59600412"
                           z3="10.68103"
                           zFract="0.48576167"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47693"
                           xFract="0.96427303"
                           y3="4.33302"
                           yFract="0.96608786"
                           z3="8.95642"
                           zFract="0.39348014"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26061"
                           xFract="0.43672842"
                           y3="0.00282"
                           yFract="0.00062875"
                           z3="8.47907"
                           zFract="0.39325695"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22806"
                           xFract="0.40269415"
                           y3="1.99333"
                           yFract="0.44443181"
                           z3="8.79623"
                           zFract="0.40209495"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.25288"
                           xFract="0.98847045"
                           y3="1.98441"
                           yFract="0.44244301"
                           z3="8.79774"
                           zFract="0.39345289"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06795"
                           xFract="0.13764051"
                           y3="0.6197"
                           yFract="0.13816799"
                           z3="5.32454"
                           zFract="0.24693333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35687"
                           xFract="0.13821675"
                           y3="2.85817"
                           yFract="0.63725608"
                           z3="5.49148"
                           zFract="0.2473468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65226"
                           xFract="0.63701841"
                           y3="0.6219"
                           yFract="0.1386585"
                           z3="5.49158"
                           zFract="0.24734847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93678"
                           xFract="0.63697501"
                           y3="2.85829"
                           yFract="0.63728284"
                           z3="5.68745"
                           zFract="0.24914214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24195"
                           xFract="0.28873445"
                           y3="1.30287"
                           yFract="0.29048721"
                           z3="7.61249"
                           zFract="0.35028068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50182"
                           xFract="0.28358897"
                           y3="3.54229"
                           yFract="0.78978712"
                           z3="7.70953"
                           zFract="0.34748062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82445"
                           xFract="0.79124534"
                           y3="1.27371"
                           yFract="0.28398571"
                           z3="7.70307"
                           zFract="0.34714835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14342"
                           xFract="0.79199914"
                           y3="3.56289"
                           yFract="0.79438008"
                           z3="7.88824"
                           zFract="0.34824995"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.63554"
                           xFract="0.59942301"
                           y3="2.67203"
                           yFract="0.59575441"
                           z3="10.69541"
                           zFract="0.48644571"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.47582"
                           xFract="0.96409065"
                           y3="4.33273"
                           yFract="0.96602321"
                           z3="8.95591"
                           zFract="0.39345978"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26111"
                           xFract="0.4363975"
                           y3="0.00667"
                           yFract="0.00148714"
                           z3="8.47427"
                           zFract="0.39302276"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22565"
                           xFract="0.40237705"
                           y3="1.99199"
                           yFract="0.44413304"
                           z3="8.79144"
                           zFract="0.4018783"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.25647"
                           xFract="0.98934109"
                           y3="1.98282"
                           yFract="0.44208851"
                           z3="8.79299"
                           zFract="0.39322123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06974"
                           xFract="0.1379266"
                           y3="0.62024"
                           yFract="0.13828838"
                           z3="5.32496"
                           zFract="0.24694707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35647"
                           xFract="0.13836265"
                           y3="2.85616"
                           yFract="0.63680793"
                           z3="5.49151"
                           zFract="0.24735272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65011"
                           xFract="0.63654167"
                           y3="0.62245"
                           yFract="0.13878113"
                           z3="5.49176"
                           zFract="0.24736224"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93728"
                           xFract="0.63701947"
                           y3="2.85876"
                           yFract="0.63738763"
                           z3="5.68942"
                           zFract="0.2492328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2525"
                           xFract="0.28928695"
                           y3="1.31626"
                           yFract="0.29347264"
                           z3="7.59707"
                           zFract="0.34950082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51222"
                           xFract="0.28602829"
                           y3="3.53843"
                           yFract="0.78892649"
                           z3="7.72821"
                           zFract="0.34833781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82621"
                           xFract="0.79024952"
                           y3="1.28574"
                           yFract="0.28666792"
                           z3="7.72094"
                           zFract="0.34796574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13634"
                           xFract="0.79091581"
                           y3="3.56032"
                           yFract="0.79380708"
                           z3="7.90632"
                           zFract="0.34912714"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.62979"
                           xFract="0.59872452"
                           y3="2.66831"
                           yFract="0.594925"
                           z3="10.7193"
                           zFract="0.48759492"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.4670"
                           xFract="0.96278531"
                           y3="4.32913"
                           yFract="0.96522055"
                           z3="8.94371"
                           zFract="0.39291602"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26261"
                           xFract="0.43890762"
                           y3="-0.01332"
                           yFract="-0.00296982"
                           z3="8.46747"
                           zFract="0.3927312"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23319"
                           xFract="0.40362374"
                           y3="1.99389"
                           yFract="0.44455667"
                           z3="8.77151"
                           zFract="0.40091368"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.2448"
                           xFract="0.98644189"
                           y3="1.98861"
                           yFract="0.44337944"
                           z3="8.78158"
                           zFract="0.39270726"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0751"
                           xFract="0.13878292"
                           y3="0.62186"
                           yFract="0.13864958"
                           z3="5.32621"
                           zFract="0.24698783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35529"
                           xFract="0.13880423"
                           y3="2.85013"
                           yFract="0.63546349"
                           z3="5.4916"
                           zFract="0.24737044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64365"
                           xFract="0.6351084"
                           y3="0.62411"
                           yFract="0.13915124"
                           z3="5.49231"
                           zFract="0.24740404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93877"
                           xFract="0.63714982"
                           y3="2.86018"
                           yFract="0.63770423"
                           z3="5.6953"
                           zFract="0.24950337"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28416"
                           xFract="0.29094638"
                           y3="1.35643"
                           yFract="0.30242892"
                           z3="7.55079"
                           zFract="0.3471603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54344"
                           xFract="0.29334902"
                           y3="3.52686"
                           yFract="0.78634685"
                           z3="7.78424"
                           zFract="0.35090884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83151"
                           xFract="0.78726815"
                           y3="1.32181"
                           yFract="0.29471006"
                           z3="7.77454"
                           zFract="0.35041743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11513"
                           xFract="0.78766936"
                           y3="3.55263"
                           yFract="0.79209252"
                           z3="7.96058"
                           zFract="0.35175952"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.61255"
                           xFract="0.59663098"
                           y3="2.65715"
                           yFract="0.59243677"
                           z3="10.79097"
                           zFract="0.49104251"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.44052"
                           xFract="0.95886765"
                           y3="4.31831"
                           yFract="0.96280813"
                           z3="8.90711"
                           zFract="0.39128482"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26712"
                           xFract="0.44643883"
                           y3="-0.07328"
                           yFract="-0.01633847"
                           z3="8.44706"
                           zFract="0.391856"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25582"
                           xFract="0.40736239"
                           y3="1.99962"
                           yFract="0.44583423"
                           z3="8.71174"
                           zFract="0.39802068"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.20979"
                           xFract="0.97774651"
                           y3="2.00596"
                           yFract="0.44724779"
                           z3="8.74735"
                           zFract="0.39116537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.08582"
                           xFract="0.14049446"
                           y3="0.62511"
                           yFract="0.1393742"
                           z3="5.32872"
                           zFract="0.24706982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35293"
                           xFract="0.13968738"
                           y3="2.83807"
                           yFract="0.6327746"
                           z3="5.49178"
                           zFract="0.24740588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63073"
                           xFract="0.63224408"
                           y3="0.62741"
                           yFract="0.139887"
                           z3="5.49342"
                           zFract="0.24748814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94176"
                           xFract="0.63741135"
                           y3="2.86303"
                           yFract="0.63833967"
                           z3="5.70706"
                           zFract="0.25004446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.34749"
                           xFract="0.29426495"
                           y3="1.43679"
                           yFract="0.32034594"
                           z3="7.45822"
                           zFract="0.34247871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.60588"
                           xFract="0.30799157"
                           y3="3.50371"
                           yFract="0.78118534"
                           z3="7.89631"
                           zFract="0.35605139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8421"
                           xFract="0.78130458"
                           y3="1.39394"
                           yFract="0.31079213"
                           z3="7.88175"
                           zFract="0.35532131"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07269"
                           xFract="0.78117262"
                           y3="3.53725"
                           yFract="0.7886634"
                           z3="8.0691"
                           zFract="0.35702434"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.57806"
                           xFract="0.59244086"
                           y3="2.63484"
                           yFract="0.58746254"
                           z3="10.93431"
                           zFract="0.49793772"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38756"
                           xFract="0.95103011"
                           y3="4.29669"
                           yFract="0.95798775"
                           z3="8.83393"
                           zFract="0.38802334"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.27614"
                           xFract="0.46150235"
                           y3="-0.19321"
                           yFract="-0.043078"
                           z3="8.40625"
                           zFract="0.3901061"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30107"
                           xFract="0.41483775"
                           y3="2.01108"
                           yFract="0.44838934"
                           z3="8.59219"
                           zFract="0.39223424"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.13976"
                           xFract="0.96035381"
                           y3="2.04066"
                           yFract="0.45498448"
                           z3="8.67888"
                           zFract="0.38808116"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a14" order="S"/>
                     <bond atomRefs2="a13 a20" 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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.07795"
                           xFract="0.1392384"
                           y3="0.62272"
                           yFract="0.13884132"
                           z3="5.32688"
                           zFract="0.24700976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35467"
                           xFract="0.13903976"
                           y3="2.84693"
                           yFract="0.63475002"
                           z3="5.49165"
                           zFract="0.24737993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64021"
                           xFract="0.63434672"
                           y3="0.62498"
                           yFract="0.13934521"
                           z3="5.49261"
                           zFract="0.24742666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93957"
                           xFract="0.63722008"
                           y3="2.86094"
                           yFract="0.63787368"
                           z3="5.69843"
                           zFract="0.24964737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.3010"
                           xFract="0.29182975"
                           y3="1.37779"
                           yFract="0.30719133"
                           z3="7.52618"
                           zFract="0.34591568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56004"
                           xFract="0.29724242"
                           y3="3.5207"
                           yFract="0.78497342"
                           z3="7.81403"
                           zFract="0.35227582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83433"
                           xFract="0.78568427"
                           y3="1.34098"
                           yFract="0.2989842"
                           z3="7.80304"
                           zFract="0.35172104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10385"
                           xFract="0.78594286"
                           y3="3.54854"
                           yFract="0.79118062"
                           z3="7.98942"
                           zFract="0.3531587"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.60338"
                           xFract="0.59551675"
                           y3="2.65122"
                           yFract="0.59111462"
                           z3="10.82907"
                           zFract="0.49287528"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.42644"
                           xFract="0.95678307"
                           y3="4.31257"
                           yFract="0.96152834"
                           z3="8.88766"
                           zFract="0.39041798"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.26952"
                           xFract="0.45044348"
                           y3="-0.10516"
                           yFract="-0.02344642"
                           z3="8.43621"
                           zFract="0.39139075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26784"
                           xFract="0.40934746"
                           y3="2.00267"
                           yFract="0.44651425"
                           z3="8.67996"
                           zFract="0.39648249"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.19117"
                           xFract="0.97312273"
                           y3="2.01518"
                           yFract="0.44930347"
                           z3="8.72915"
                           zFract="0.39034558"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.07035"
                           xFract="0.13824888"
                           y3="0.6184"
                           yFract="0.13787814"
                           z3="5.33856"
                           zFract="0.24758961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35492"
                           xFract="0.13753322"
                           y3="2.86093"
                           yFract="0.63787145"
                           z3="5.49243"
                           zFract="0.24739261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64972"
                           xFract="0.63678835"
                           y3="0.61955"
                           yFract="0.13813454"
                           z3="5.49803"
                           zFract="0.24766383"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94023"
                           xFract="0.63733324"
                           y3="2.86107"
                           yFract="0.63790266"
                           z3="5.7026"
                           zFract="0.24984186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28785"
                           xFract="0.29213511"
                           y3="1.35215"
                           yFract="0.30147465"
                           z3="7.5121"
                           zFract="0.34533258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56729"
                           xFract="0.29610851"
                           y3="3.54353"
                           yFract="0.79006359"
                           z3="7.84398"
                           zFract="0.3536289"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83999"
                           xFract="0.78697843"
                           y3="1.33918"
                           yFract="0.29858287"
                           z3="7.83233"
                           zFract="0.35308872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11538"
                           xFract="0.78652822"
                           y3="3.56334"
                           yFract="0.79448042"
                           z3="8.00873"
                           zFract="0.35401117"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.59593"
                           xFract="0.59456068"
                           y3="2.64686"
                           yFract="0.59014252"
                           z3="10.85631"
                           zFract="0.49418841"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41119"
                           xFract="0.95449118"
                           y3="4.30666"
                           yFract="0.96021065"
                           z3="8.87151"
                           zFract="0.38971039"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25994"
                           xFract="0.44998744"
                           y3="-0.11773"
                           yFract="-0.02624902"
                           z3="8.41411"
                           zFract="0.39039738"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30017"
                           xFract="0.41474261"
                           y3="2.01037"
                           yFract="0.44823104"
                           z3="8.65629"
                           zFract="0.39526031"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17289"
                           xFract="0.96979525"
                           y3="2.01332"
                           yFract="0.44888877"
                           z3="8.71191"
                           zFract="0.38958857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06484"
                           xFract="0.13753238"
                           y3="0.61526"
                           yFract="0.13717805"
                           z3="5.34703"
                           zFract="0.24801011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35511"
                           xFract="0.13644045"
                           y3="2.8711"
                           yFract="0.64013895"
                           z3="5.4930"
                           zFract="0.24740195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65662"
                           xFract="0.63855991"
                           y3="0.61561"
                           yFract="0.13725608"
                           z3="5.50196"
                           zFract="0.2478358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94071"
                           xFract="0.63741604"
                           y3="2.86116"
                           yFract="0.63792273"
                           z3="5.70564"
                           zFract="0.24998366"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27831"
                           xFract="0.29235762"
                           y3="1.33354"
                           yFract="0.29732538"
                           z3="7.50189"
                           zFract="0.34490979"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.57254"
                           xFract="0.2952854"
                           y3="3.56008"
                           yFract="0.79375357"
                           z3="7.8657"
                           zFract="0.3546102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8441"
                           xFract="0.78791739"
                           y3="1.33788"
                           yFract="0.29829302"
                           z3="7.85358"
                           zFract="0.35408096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12375"
                           xFract="0.78695469"
                           y3="3.57407"
                           yFract="0.79687277"
                           z3="8.02273"
                           zFract="0.35462919"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.59052"
                           xFract="0.59386573"
                           y3="2.6437"
                           yFract="0.58943796"
                           z3="10.87607"
                           zFract="0.49514097"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40013"
                           xFract="0.95282831"
                           y3="4.30238"
                           yFract="0.95925639"
                           z3="8.85979"
                           zFract="0.38919686"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.25299"
                           xFract="0.44965558"
                           y3="-0.12684"
                           yFract="-0.02828018"
                           z3="8.39808"
                           zFract="0.38967684"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32361"
                           xFract="0.41865341"
                           y3="2.01596"
                           yFract="0.44947738"
                           z3="8.63913"
                           zFract="0.39437425"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15963"
                           xFract="0.96738164"
                           y3="2.01197"
                           yFract="0.44858777"
                           z3="8.6994"
                           zFract="0.38903925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06074"
                           xFract="0.13681858"
                           y3="0.61455"
                           yFract="0.13701975"
                           z3="5.35261"
                           zFract="0.24828622"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35735"
                           xFract="0.13620714"
                           y3="2.8771"
                           yFract="0.64147671"
                           z3="5.4983"
                           zFract="0.24763536"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66357"
                           xFract="0.63995019"
                           y3="0.61519"
                           yFract="0.13716244"
                           z3="5.50475"
                           zFract="0.247948"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94047"
                           xFract="0.63741407"
                           y3="2.86076"
                           yFract="0.63783355"
                           z3="5.71296"
                           zFract="0.25033015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27218"
                           xFract="0.29155568"
                           y3="1.33009"
                           yFract="0.29655617"
                           z3="7.50745"
                           zFract="0.34519539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.56506"
                           xFract="0.29432242"
                           y3="3.55573"
                           yFract="0.79278369"
                           z3="7.8704"
                           zFract="0.35486065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83202"
                           xFract="0.78484785"
                           y3="1.34449"
                           yFract="0.29976678"
                           z3="7.86236"
                           zFract="0.35451876"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13942"
                           xFract="0.79040952"
                           y3="3.57024"
                           yFract="0.79601884"
                           z3="8.01408"
                           zFract="0.35418253"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.58615"
                           xFract="0.59327632"
                           y3="2.6414"
                           yFract="0.58892516"
                           z3="10.88567"
                           zFract="0.49561006"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39288"
                           xFract="0.95186093"
                           y3="4.29847"
                           yFract="0.95838461"
                           z3="8.87205"
                           zFract="0.38980236"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2414"
                           xFract="0.44643644"
                           y3="-0.11803"
                           yFract="-0.02631591"
                           z3="8.39379"
                           zFract="0.3894933"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34908"
                           xFract="0.42347199"
                           y3="2.01691"
                           yFract="0.44968919"
                           z3="8.61829"
                           zFract="0.39331657"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15903"
                           xFract="0.96784872"
                           y3="2.00672"
                           yFract="0.44741724"
                           z3="8.69335"
                           zFract="0.38876449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.05663"
                           xFract="0.13610285"
                           y3="0.61384"
                           yFract="0.13686144"
                           z3="5.35818"
                           zFract="0.24856189"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35958"
                           xFract="0.13597189"
                           y3="2.8831"
                           yFract="0.64281446"
                           z3="5.50359"
                           zFract="0.24786832"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67052"
                           xFract="0.64134158"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.50754"
                           zFract="0.24806021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94022"
                           xFract="0.63741016"
                           y3="2.86036"
                           yFract="0.63774436"
                           z3="5.72029"
                           zFract="0.25067715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26606"
                           xFract="0.29075678"
                           y3="1.32663"
                           yFract="0.29578473"
                           z3="7.5130"
                           zFract="0.34548051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55758"
                           xFract="0.29335944"
                           y3="3.55138"
                           yFract="0.79181382"
                           z3="7.8751"
                           zFract="0.3551111"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81994"
                           xFract="0.78177721"
                           y3="1.35111"
                           yFract="0.30124278"
                           z3="7.87115"
                           zFract="0.354957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15509"
                           xFract="0.79386547"
                           y3="3.5664"
                           yFract="0.79516267"
                           z3="8.00543"
                           zFract="0.35373588"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.58178"
                           xFract="0.59268692"
                           y3="2.6391"
                           yFract="0.58841235"
                           z3="10.89528"
                           zFract="0.49607962"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38562"
                           xFract="0.9508905"
                           y3="4.29457"
                           yFract="0.95751507"
                           z3="8.88431"
                           zFract="0.39040788"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22982"
                           xFract="0.44321812"
                           y3="-0.10921"
                           yFract="-0.0243494"
                           z3="8.38951"
                           zFract="0.38931018"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37454"
                           xFract="0.42828864"
                           y3="2.01786"
                           yFract="0.44990101"
                           z3="8.59746"
                           zFract="0.39225939"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15844"
                           xFract="0.96831662"
                           y3="2.00148"
                           yFract="0.44624893"
                           z3="8.68731"
                           zFract="0.38849016"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0599"
                           xFract="0.13635298"
                           y3="0.61728"
                           yFract="0.13762842"
                           z3="5.36017"
                           zFract="0.24864054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36225"
                           xFract="0.13703006"
                           y3="2.87822"
                           yFract="0.64172642"
                           z3="5.50651"
                           zFract="0.24800645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6678"
                           xFract="0.64032705"
                           y3="0.61916"
                           yFract="0.13804759"
                           z3="5.5089"
                           zFract="0.24812483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94149"
                           xFract="0.6374058"
                           y3="2.86261"
                           yFract="0.63824602"
                           z3="5.72511"
                           zFract="0.25089699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26388"
                           xFract="0.2906574"
                           y3="1.32373"
                           yFract="0.29513815"
                           z3="7.51256"
                           zFract="0.3454709"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55484"
                           xFract="0.29206894"
                           y3="3.55823"
                           yFract="0.79334109"
                           z3="7.87243"
                           zFract="0.35498168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81755"
                           xFract="0.78198374"
                           y3="1.34509"
                           yFract="0.29990056"
                           z3="7.87404"
                           zFract="0.35511021"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14535"
                           xFract="0.79201021"
                           y3="3.56615"
                           yFract="0.79510693"
                           z3="7.99415"
                           zFract="0.35323255"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.57799"
                           xFract="0.59217633"
                           y3="2.6371"
                           yFract="0.58796643"
                           z3="10.89683"
                           zFract="0.49616698"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38206"
                           xFract="0.95015005"
                           y3="4.29504"
                           yFract="0.95761986"
                           z3="8.90581"
                           zFract="0.39143108"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22781"
                           xFract="0.44259186"
                           y3="-0.10707"
                           yFract="-0.02387227"
                           z3="8.38721"
                           zFract="0.38920396"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39035"
                           xFract="0.43200044"
                           y3="2.01196"
                           yFract="0.44858555"
                           z3="8.58616"
                           zFract="0.39169084"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16024"
                           xFract="0.9687679"
                           y3="2.00055"
                           yFract="0.44604158"
                           z3="8.68936"
                           zFract="0.38858318"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0626"
                           xFract="0.13656067"
                           y3="0.62011"
                           yFract="0.1382594"
                           z3="5.36181"
                           zFract="0.24870535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36444"
                           xFract="0.13789881"
                           y3="2.87421"
                           yFract="0.64083235"
                           z3="5.50891"
                           zFract="0.24811998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66556"
                           xFract="0.63949306"
                           y3="0.62277"
                           yFract="0.13885247"
                           z3="5.51002"
                           zFract="0.24817807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94253"
                           xFract="0.6374014"
                           y3="2.86446"
                           yFract="0.6386585"
                           z3="5.72906"
                           zFract="0.25107714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26208"
                           xFract="0.29057374"
                           y3="1.32135"
                           yFract="0.2946075"
                           z3="7.51219"
                           zFract="0.34546262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55259"
                           xFract="0.29100867"
                           y3="3.56386"
                           yFract="0.79459635"
                           z3="7.87024"
                           zFract="0.35487551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81559"
                           xFract="0.78215569"
                           y3="1.34013"
                           yFract="0.29879468"
                           z3="7.87642"
                           zFract="0.35523637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13734"
                           xFract="0.79048385"
                           y3="3.56595"
                           yFract="0.79506234"
                           z3="7.98487"
                           zFract="0.35281845"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.57487"
                           xFract="0.59175528"
                           y3="2.63546"
                           yFract="0.58760078"
                           z3="10.8981"
                           zFract="0.4962386"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37913"
                           xFract="0.94954028"
                           y3="4.29543"
                           yFract="0.95770682"
                           z3="8.92349"
                           zFract="0.39227249"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22615"
                           xFract="0.44207657"
                           y3="-0.10532"
                           yFract="-0.02348209"
                           z3="8.38531"
                           zFract="0.38911625"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40335"
                           xFract="0.43505237"
                           y3="2.00711"
                           yFract="0.44750419"
                           z3="8.57687"
                           zFract="0.39122341"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16172"
                           xFract="0.96913843"
                           y3="1.99979"
                           yFract="0.44587213"
                           z3="8.69105"
                           zFract="0.38865986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06265"
                           xFract="0.13637708"
                           y3="0.62185"
                           yFract="0.13864735"
                           z3="5.35841"
                           zFract="0.24854199"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36631"
                           xFract="0.13824923"
                           y3="2.87431"
                           yFract="0.64085465"
                           z3="5.50828"
                           zFract="0.24808472"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66648"
                           xFract="0.63949212"
                           y3="0.62438"
                           yFract="0.13921144"
                           z3="5.50783"
                           zFract="0.24806947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94402"
                           xFract="0.63744845"
                           y3="2.86663"
                           yFract="0.63914232"
                           z3="5.72895"
                           zFract="0.25106403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26187"
                           xFract="0.28973682"
                           y3="1.32852"
                           yFract="0.29620612"
                           z3="7.5118"
                           zFract="0.34543287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54003"
                           xFract="0.28798961"
                           y3="3.56918"
                           yFract="0.7957825"
                           z3="7.86872"
                           zFract="0.3548312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82425"
                           xFract="0.7852182"
                           y3="1.32763"
                           yFract="0.29600769"
                           z3="7.87836"
                           zFract="0.35532373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13635"
                           xFract="0.79012809"
                           y3="3.56743"
                           yFract="0.79539232"
                           z3="7.98405"
                           zFract="0.35278017"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.57098"
                           xFract="0.591272"
                           y3="2.63304"
                           yFract="0.58706122"
                           z3="10.8950"
                           zFract="0.4961077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37149"
                           xFract="0.9486863"
                           y3="4.28982"
                           yFract="0.95645601"
                           z3="8.93797"
                           zFract="0.39298663"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22732"
                           xFract="0.4427137"
                           y3="-0.10902"
                           yFract="-0.02430704"
                           z3="8.38743"
                           zFract="0.38921901"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40788"
                           xFract="0.43637462"
                           y3="2.00309"
                           yFract="0.44660789"
                           z3="8.56998"
                           zFract="0.39089219"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16284"
                           xFract="0.96888739"
                           y3="2.0040"
                           yFract="0.44681079"
                           z3="8.69429"
                           zFract="0.38880236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06267"
                           xFract="0.13630987"
                           y3="0.62249"
                           yFract="0.13879004"
                           z3="5.35715"
                           zFract="0.24848145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36701"
                           xFract="0.13838123"
                           y3="2.87434"
                           yFract="0.64086134"
                           z3="5.50804"
                           zFract="0.24807133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66681"
                           xFract="0.63949039"
                           y3="0.62497"
                           yFract="0.13934298"
                           z3="5.50702"
                           zFract="0.24802934"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94457"
                           xFract="0.63746593"
                           y3="2.86743"
                           yFract="0.63932069"
                           z3="5.72891"
                           zFract="0.25105922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26179"
                           xFract="0.28942593"
                           y3="1.33118"
                           yFract="0.29679919"
                           z3="7.51165"
                           zFract="0.34542158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53538"
                           xFract="0.28687295"
                           y3="3.57114"
                           yFract="0.7962195"
                           z3="7.86815"
                           zFract="0.35481447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82745"
                           xFract="0.78635218"
                           y3="1.32299"
                           yFract="0.29497316"
                           z3="7.87909"
                           zFract="0.35535666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13599"
                           xFract="0.78999629"
                           y3="3.56799"
                           yFract="0.79551718"
                           z3="7.98375"
                           zFract="0.35276613"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.56953"
                           xFract="0.59109052"
                           y3="2.63215"
                           yFract="0.58686278"
                           z3="10.89385"
                           zFract="0.49605915"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36866"
                           xFract="0.94836908"
                           y3="4.28775"
                           yFract="0.95599449"
                           z3="8.94334"
                           zFract="0.39325145"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22776"
                           xFract="0.44295092"
                           y3="-0.11039"
                           yFract="-0.0246125"
                           z3="8.38821"
                           zFract="0.3892568"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40956"
                           xFract="0.43686378"
                           y3="2.00161"
                           yFract="0.44627791"
                           z3="8.56743"
                           zFract="0.39076958"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16325"
                           xFract="0.96879451"
                           y3="2.00555"
                           yFract="0.44715637"
                           z3="8.69549"
                           zFract="0.38885517"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06231"
                           xFract="0.13616919"
                           y3="0.62313"
                           yFract="0.13893274"
                           z3="5.35383"
                           zFract="0.24832489"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36702"
                           xFract="0.13791004"
                           y3="2.8786"
                           yFract="0.64181114"
                           z3="5.5050"
                           zFract="0.24792085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66925"
                           xFract="0.63998988"
                           y3="0.62472"
                           yFract="0.13928724"
                           z3="5.5059"
                           zFract="0.24796991"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94509"
                           xFract="0.63745873"
                           y3="2.8684"
                           yFract="0.63953696"
                           z3="5.72902"
                           zFract="0.25106129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26401"
                           xFract="0.2899262"
                           y3="1.33054"
                           yFract="0.2966565"
                           z3="7.51219"
                           zFract="0.3454417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53587"
                           xFract="0.28736417"
                           y3="3.56757"
                           yFract="0.79542353"
                           z3="7.86994"
                           zFract="0.35490342"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83147"
                           xFract="0.78715824"
                           y3="1.32273"
                           yFract="0.29491519"
                           z3="7.87987"
                           zFract="0.35538227"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13206"
                           xFract="0.7890366"
                           y3="3.56979"
                           yFract="0.7959185"
                           z3="7.98694"
                           zFract="0.35292487"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.56607"
                           xFract="0.59066816"
                           y3="2.62993"
                           yFract="0.58636781"
                           z3="10.8893"
                           zFract="0.49585831"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35984"
                           xFract="0.94750466"
                           y3="4.28018"
                           yFract="0.95430669"
                           z3="8.95416"
                           zFract="0.3937997"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22705"
                           xFract="0.44320348"
                           y3="-0.1139"
                           yFract="-0.02539508"
                           z3="8.38669"
                           zFract="0.38919304"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41072"
                           xFract="0.43713358"
                           y3="2.0012"
                           yFract="0.4461865"
                           z3="8.56236"
                           zFract="0.39052787"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16298"
                           xFract="0.96814813"
                           y3="2.0109"
                           yFract="0.44834921"
                           z3="8.69912"
                           zFract="0.38901817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06225"
                           xFract="0.13614427"
                           y3="0.62325"
                           yFract="0.13895949"
                           z3="5.35322"
                           zFract="0.2482961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36703"
                           xFract="0.13782423"
                           y3="2.87939"
                           yFract="0.64198728"
                           z3="5.50444"
                           zFract="0.2478931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66969"
                           xFract="0.64008049"
                           y3="0.62467"
                           yFract="0.1392761"
                           z3="5.5057"
                           zFract="0.2479593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94518"
                           xFract="0.63745725"
                           y3="2.86857"
                           yFract="0.63957486"
                           z3="5.72904"
                           zFract="0.25106169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26442"
                           xFract="0.29001879"
                           y3="1.33042"
                           yFract="0.29662974"
                           z3="7.51228"
                           zFract="0.34544497"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53596"
                           xFract="0.28745487"
                           y3="3.56691"
                           yFract="0.79527638"
                           z3="7.87027"
                           zFract="0.35491982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83221"
                           xFract="0.78730685"
                           y3="1.32268"
                           yFract="0.29490404"
                           z3="7.88001"
                           zFract="0.35538682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13134"
                           xFract="0.78886075"
                           y3="3.57012"
                           yFract="0.79599208"
                           z3="7.98752"
                           zFract="0.35295375"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.56544"
                           xFract="0.5905919"
                           y3="2.62952"
                           yFract="0.5862764"
                           z3="10.88846"
                           zFract="0.49582121"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35822"
                           xFract="0.94734584"
                           y3="4.27879"
                           yFract="0.95399677"
                           z3="8.95615"
                           zFract="0.39390052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22692"
                           xFract="0.44324943"
                           y3="-0.11454"
                           yFract="-0.02553778"
                           z3="8.38641"
                           zFract="0.38918129"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41093"
                           xFract="0.43718306"
                           y3="2.00112"
                           yFract="0.44616866"
                           z3="8.56143"
                           zFract="0.39048355"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16293"
                           xFract="0.96802962"
                           y3="2.01188"
                           yFract="0.44856771"
                           z3="8.69979"
                           zFract="0.38904827"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06411"
                           xFract="0.13642611"
                           y3="0.62395"
                           yFract="0.13911556"
                           z3="5.35434"
                           zFract="0.24834237"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3663"
                           xFract="0.13755982"
                           y3="2.8805"
                           yFract="0.64223477"
                           z3="5.50445"
                           zFract="0.24789382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67014"
                           xFract="0.64009197"
                           y3="0.62535"
                           yFract="0.13942771"
                           z3="5.50646"
                           zFract="0.2479927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94482"
                           xFract="0.63738543"
                           y3="2.86859"
                           yFract="0.63957932"
                           z3="5.72967"
                           zFract="0.25109239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26191"
                           xFract="0.28983674"
                           y3="1.32769"
                           yFract="0.29602107"
                           z3="7.5105"
                           zFract="0.34537284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53544"
                           xFract="0.28745652"
                           y3="3.56599"
                           yFract="0.79507126"
                           z3="7.87312"
                           zFract="0.35505723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83268"
                           xFract="0.78755098"
                           y3="1.3213"
                           yFract="0.29459635"
                           z3="7.88223"
                           zFract="0.35549244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1333"
                           xFract="0.78923079"
                           y3="3.5702"
                           yFract="0.79600992"
                           z3="7.98982"
                           zFract="0.3530564"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.56283"
                           xFract="0.59029389"
                           y3="2.62766"
                           yFract="0.58586169"
                           z3="10.8859"
                           zFract="0.49571114"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35595"
                           xFract="0.94720686"
                           y3="4.27609"
                           yFract="0.95339478"
                           z3="8.95755"
                           zFract="0.39397759"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22376"
                           xFract="0.44260075"
                           y3="-0.1142"
                           yFract="-0.02546197"
                           z3="8.38491"
                           zFract="0.38911911"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41093"
                           xFract="0.4371975"
                           y3="2.00099"
                           yFract="0.44613968"
                           z3="8.56007"
                           zFract="0.39041964"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16397"
                           xFract="0.96809074"
                           y3="2.01314"
                           yFract="0.44884864"
                           z3="8.70096"
                           zFract="0.38909832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06525"
                           xFract="0.13659764"
                           y3="0.62439"
                           yFract="0.13921367"
                           z3="5.35503"
                           zFract="0.24837088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36586"
                           xFract="0.13739923"
                           y3="2.88118"
                           yFract="0.64238638"
                           z3="5.50446"
                           zFract="0.24789443"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67041"
                           xFract="0.64009863"
                           y3="0.62576"
                           yFract="0.13951912"
                           z3="5.50693"
                           zFract="0.24801339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9446"
                           xFract="0.63734179"
                           y3="2.8686"
                           yFract="0.63958155"
                           z3="5.73006"
                           zFract="0.2511114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26037"
                           xFract="0.28972559"
                           y3="1.32601"
                           yFract="0.29564649"
                           z3="7.5094"
                           zFract="0.34532823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53512"
                           xFract="0.28745685"
                           y3="3.56543"
                           yFract="0.7949464"
                           z3="7.87487"
                           zFract="0.3551416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83296"
                           xFract="0.78769952"
                           y3="1.32045"
                           yFract="0.29440684"
                           z3="7.8836"
                           zFract="0.35555765"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13451"
                           xFract="0.78945917"
                           y3="3.57025"
                           yFract="0.79602107"
                           z3="7.99123"
                           zFract="0.35311931"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.56123"
                           xFract="0.59011117"
                           y3="2.62652"
                           yFract="0.58560752"
                           z3="10.88432"
                           zFract="0.49564317"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35457"
                           xFract="0.94712331"
                           y3="4.27444"
                           yFract="0.9530269"
                           z3="8.95841"
                           zFract="0.39402488"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.22182"
                           xFract="0.44220237"
                           y3="-0.11399"
                           yFract="-0.02541515"
                           z3="8.38399"
                           zFract="0.38908098"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41093"
                           xFract="0.4372075"
                           y3="2.0009"
                           yFract="0.44611961"
                           z3="8.55923"
                           zFract="0.39038019"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1646"
                           xFract="0.96812591"
                           y3="2.01392"
                           yFract="0.44902255"
                           z3="8.70168"
                           zFract="0.38912915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06576"
                           xFract="0.13668624"
                           y3="0.62448"
                           yFract="0.13923373"
                           z3="5.35556"
                           zFract="0.24839425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.13729179"
                           y3="2.88166"
                           yFract="0.6424934"
                           z3="5.50568"
                           zFract="0.24795196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67108"
                           xFract="0.64011599"
                           y3="0.62677"
                           yFract="0.13974431"
                           z3="5.50821"
                           zFract="0.24807012"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94427"
                           xFract="0.63727466"
                           y3="2.86863"
                           yFract="0.63958824"
                           z3="5.73194"
                           zFract="0.25120094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25988"
                           xFract="0.28957977"
                           y3="1.32647"
                           yFract="0.29574905"
                           z3="7.50831"
                           zFract="0.34527748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53387"
                           xFract="0.28750395"
                           y3="3.56283"
                           yFract="0.79436671"
                           z3="7.87708"
                           zFract="0.35525375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83145"
                           xFract="0.78744535"
                           y3="1.32011"
                           yFract="0.29433103"
                           z3="7.88685"
                           zFract="0.35571581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1340"
                           xFract="0.78954271"
                           y3="3.56861"
                           yFract="0.79565541"
                           z3="7.99163"
                           zFract="0.35314238"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.55723"
                           xFract="0.58962662"
                           y3="2.62392"
                           yFract="0.58502783"
                           z3="10.88236"
                           zFract="0.49556664"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35446"
                           xFract="0.947212"
                           y3="4.27345"
                           yFract="0.95280617"
                           z3="8.96021"
                           zFract="0.39411172"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21913"
                           xFract="0.44160235"
                           y3="-0.11327"
                           yFract="-0.02525462"
                           z3="8.38309"
                           zFract="0.38904511"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40936"
                           xFract="0.43716941"
                           y3="1.99851"
                           yFract="0.44558674"
                           z3="8.55702"
                           zFract="0.39028451"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16628"
                           xFract="0.96852512"
                           y3="2.01325"
                           yFract="0.44887316"
                           z3="8.70238"
                           zFract="0.38915843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06628"
                           xFract="0.13677567"
                           y3="0.62458"
                           yFract="0.13925603"
                           z3="5.3561"
                           zFract="0.24841804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3653"
                           xFract="0.13718324"
                           y3="2.88215"
                           yFract="0.64260265"
                           z3="5.50693"
                           zFract="0.24801088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67177"
                           xFract="0.6401361"
                           y3="0.62779"
                           yFract="0.13997173"
                           z3="5.5095"
                           zFract="0.24812725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94393"
                           xFract="0.63720671"
                           y3="2.86865"
                           yFract="0.6395927"
                           z3="5.73386"
                           zFract="0.25129242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25938"
                           xFract="0.28943202"
                           y3="1.32693"
                           yFract="0.29585162"
                           z3="7.5072"
                           zFract="0.34522582"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53259"
                           xFract="0.28755191"
                           y3="3.56017"
                           yFract="0.79377363"
                           z3="7.87935"
                           zFract="0.35536892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8299"
                           xFract="0.78718345"
                           y3="1.31977"
                           yFract="0.29425523"
                           z3="7.89018"
                           zFract="0.35587786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13349"
                           xFract="0.78962959"
                           y3="3.56694"
                           yFract="0.79528307"
                           z3="7.99203"
                           zFract="0.3531655"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.55314"
                           xFract="0.58913132"
                           y3="2.62126"
                           yFract="0.58443475"
                           z3="10.88036"
                           zFract="0.49548858"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35435"
                           xFract="0.94730291"
                           y3="4.27244"
                           yFract="0.95258098"
                           z3="8.96204"
                           zFract="0.3942"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21637"
                           xFract="0.44098657"
                           y3="-0.11253"
                           yFract="-0.02508963"
                           z3="8.38218"
                           zFract="0.38900893"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40775"
                           xFract="0.43713025"
                           y3="1.99606"
                           yFract="0.44504049"
                           z3="8.55477"
                           zFract="0.39018716"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16799"
                           xFract="0.96893234"
                           y3="2.01256"
                           yFract="0.44871932"
                           z3="8.70309"
                           zFract="0.38918812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06604"
                           xFract="0.13674482"
                           y3="0.62444"
                           yFract="0.13922481"
                           z3="5.3562"
                           zFract="0.24842368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3653"
                           xFract="0.13714548"
                           y3="2.88249"
                           yFract="0.64267846"
                           z3="5.50736"
                           zFract="0.24803059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67227"
                           xFract="0.6401939"
                           y3="0.62814"
                           yFract="0.14004976"
                           z3="5.50993"
                           zFract="0.2481455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94387"
                           xFract="0.63717845"
                           y3="2.8688"
                           yFract="0.63962614"
                           z3="5.73498"
                           zFract="0.25134515"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25861"
                           xFract="0.28936979"
                           y3="1.32615"
                           yFract="0.29567771"
                           z3="7.50616"
                           zFract="0.34518031"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53201"
                           xFract="0.28746644"
                           y3="3.55993"
                           yFract="0.79372012"
                           z3="7.88049"
                           zFract="0.35542474"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83001"
                           xFract="0.78731467"
                           y3="1.31878"
                           yFract="0.2940345"
                           z3="7.89241"
                           zFract="0.35598434"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13199"
                           xFract="0.78935958"
                           y3="3.56676"
                           yFract="0.79524294"
                           z3="7.99234"
                           zFract="0.35318474"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.54996"
                           xFract="0.58877087"
                           y3="2.61897"
                           yFract="0.58392418"
                           z3="10.87918"
                           zFract="0.49544595"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35424"
                           xFract="0.94732273"
                           y3="4.27207"
                           yFract="0.95249848"
                           z3="8.96322"
                           zFract="0.39425658"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21535"
                           xFract="0.44074828"
                           y3="-0.11216"
                           yFract="-0.02500713"
                           z3="8.38137"
                           zFract="0.38897306"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40601"
                           xFract="0.43704264"
                           y3="1.99382"
                           yFract="0.44454106"
                           z3="8.55431"
                           zFract="0.39017423"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16877"
                           xFract="0.96919642"
                           y3="2.01154"
                           yFract="0.4484919"
                           z3="8.70353"
                           zFract="0.38920832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0653"
                           xFract="0.1366484"
                           y3="0.62402"
                           yFract="0.13913117"
                           z3="5.35649"
                           zFract="0.24844019"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36532"
                           xFract="0.13703606"
                           y3="2.88351"
                           yFract="0.64290588"
                           z3="5.50864"
                           zFract="0.24808918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67377"
                           xFract="0.64036839"
                           y3="0.62918"
                           yFract="0.14028164"
                           z3="5.51121"
                           zFract="0.24819979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94368"
                           xFract="0.63709507"
                           y3="2.86922"
                           yFract="0.63971978"
                           z3="5.73833"
                           zFract="0.25150295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25628"
                           xFract="0.28918144"
                           y3="1.32379"
                           yFract="0.29515152"
                           z3="7.50305"
                           zFract="0.34504434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53025"
                           xFract="0.28720392"
                           y3="3.55923"
                           yFract="0.79356405"
                           z3="7.88392"
                           zFract="0.35559271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83032"
                           xFract="0.78770335"
                           y3="1.31582"
                           yFract="0.29337454"
                           z3="7.89909"
                           zFract="0.35630335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12749"
                           xFract="0.78854958"
                           y3="3.56622"
                           yFract="0.79512254"
                           z3="7.99328"
                           zFract="0.35324295"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.54042"
                           xFract="0.58769173"
                           y3="2.61208"
                           yFract="0.58238799"
                           z3="10.87564"
                           zFract="0.49531807"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35391"
                           xFract="0.94738221"
                           y3="4.27096"
                           yFract="0.952251"
                           z3="8.96676"
                           zFract="0.39442629"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21228"
                           xFract="0.44003148"
                           y3="-0.11105"
                           yFract="-0.02475965"
                           z3="8.37895"
                           zFract="0.38886597"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40077"
                           xFract="0.43677704"
                           y3="1.98709"
                           yFract="0.44304054"
                           z3="8.55296"
                           zFract="0.39013694"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1711"
                           xFract="0.96998451"
                           y3="2.0085"
                           yFract="0.44781411"
                           z3="8.70487"
                           zFract="0.38926986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06454"
                           xFract="0.13651369"
                           y3="0.62391"
                           yFract="0.13910665"
                           z3="5.35587"
                           zFract="0.24841334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36548"
                           xFract="0.13707588"
                           y3="2.88343"
                           yFract="0.64288804"
                           z3="5.50819"
                           zFract="0.24806764"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67366"
                           xFract="0.64038044"
                           y3="0.62888"
                           yFract="0.14021475"
                           z3="5.51071"
                           zFract="0.24817703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94385"
                           xFract="0.63712238"
                           y3="2.86927"
                           yFract="0.63973093"
                           z3="5.73874"
                           zFract="0.2515217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25542"
                           xFract="0.28906515"
                           y3="1.32334"
                           yFract="0.29505119"
                           z3="7.50095"
                           zFract="0.34494855"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52885"
                           xFract="0.28708986"
                           y3="3.55782"
                           yFract="0.79324968"
                           z3="7.88436"
                           zFract="0.35561985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83027"
                           xFract="0.78772367"
                           y3="1.31555"
                           yFract="0.29331434"
                           z3="7.9013"
                           zFract="0.35640814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12709"
                           xFract="0.78848335"
                           y3="3.56612"
                           yFract="0.79510024"
                           z3="7.99427"
                           zFract="0.35329095"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.53588"
                           xFract="0.58719496"
                           y3="2.60865"
                           yFract="0.58162323"
                           z3="10.8745"
                           zFract="0.49528315"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35229"
                           xFract="0.94722229"
                           y3="4.26958"
                           yFract="0.95194331"
                           z3="8.9680"
                           zFract="0.39449174"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21258"
                           xFract="0.44011281"
                           y3="-0.11126"
                           yFract="-0.02480647"
                           z3="8.3790"
                           zFract="0.38886781"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39846"
                           xFract="0.43655924"
                           y3="1.98503"
                           yFract="0.44258125"
                           z3="8.55364"
                           zFract="0.39017911"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17123"
                           xFract="0.9700996"
                           y3="2.00769"
                           yFract="0.44763351"
                           z3="8.7051"
                           zFract="0.38928168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.06224"
                           xFract="0.13610568"
                           y3="0.62358"
                           yFract="0.13903307"
                           z3="5.3540"
                           zFract="0.24833235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36596"
                           xFract="0.13719422"
                           y3="2.8832"
                           yFract="0.64283676"
                           z3="5.50682"
                           zFract="0.24800204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67331"
                           xFract="0.64041051"
                           y3="0.6280"
                           yFract="0.14001855"
                           z3="5.50922"
                           zFract="0.24810926"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94437"
                           xFract="0.63720736"
                           y3="2.86941"
                           yFract="0.63976215"
                           z3="5.73996"
                           zFract="0.25157749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25285"
                           xFract="0.28871712"
                           y3="1.3220"
                           yFract="0.29475243"
                           z3="7.49468"
                           zFract="0.34466258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52466"
                           xFract="0.28675182"
                           y3="3.55357"
                           yFract="0.7923021"
                           z3="7.88569"
                           zFract="0.35570175"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83012"
                           xFract="0.78778463"
                           y3="1.31474"
                           yFract="0.29313374"
                           z3="7.90792"
                           zFract="0.35672206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1259"
                           xFract="0.78828661"
                           y3="3.56582"
                           yFract="0.79503335"
                           z3="7.99724"
                           zFract="0.35343492"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.52227"
                           xFract="0.58570769"
                           y3="2.59835"
                           yFract="0.57932675"
                           z3="10.87109"
                           zFract="0.49517885"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34741"
                           xFract="0.94673975"
                           y3="4.26543"
                           yFract="0.95101803"
                           z3="8.9717"
                           zFract="0.3946872"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21345"
                           xFract="0.44034875"
                           y3="-0.11187"
                           yFract="-0.02494248"
                           z3="8.37913"
                           zFract="0.38887245"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39154"
                           xFract="0.43590555"
                           y3="1.97887"
                           yFract="0.44120782"
                           z3="8.5557"
                           zFract="0.39030649"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1716"
                           xFract="0.9704399"
                           y3="2.00527"
                           yFract="0.44709395"
                           z3="8.7058"
                           zFract="0.38931766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0615"
                           xFract="0.1360126"
                           y3="0.62313"
                           yFract="0.13893274"
                           z3="5.35362"
                           zFract="0.24831732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36598"
                           xFract="0.13726473"
                           y3="2.8826"
                           yFract="0.64270298"
                           z3="5.50588"
                           zFract="0.24795866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67248"
                           xFract="0.64031224"
                           y3="0.62744"
                           yFract="0.13989369"
                           z3="5.50856"
                           zFract="0.24808147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94405"
                           xFract="0.63718992"
                           y3="2.86901"
                           yFract="0.63967296"
                           z3="5.74006"
                           zFract="0.2515838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25199"
                           xFract="0.28876965"
                           y3="1.32003"
                           yFract="0.2943132"
                           z3="7.49349"
                           zFract="0.34461224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52498"
                           xFract="0.28695252"
                           y3="3.55232"
                           yFract="0.7920234"
                           z3="7.8866"
                           zFract="0.35574582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82744"
                           xFract="0.78727539"
                           y3="1.31466"
                           yFract="0.2931159"
                           z3="7.90978"
                           zFract="0.35681762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12547"
                           xFract="0.78831121"
                           y3="3.56485"
                           yFract="0.79481708"
                           z3="7.99739"
                           zFract="0.35344485"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.51536"
                           xFract="0.5850004"
                           y3="2.59269"
                           yFract="0.5780648"
                           z3="10.87006"
                           zFract="0.49515967"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34562"
                           xFract="0.94658694"
                           y3="4.26369"
                           yFract="0.95063008"
                           z3="8.97319"
                           zFract="0.39476553"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21315"
                           xFract="0.44035628"
                           y3="-0.11246"
                           yFract="-0.02507402"
                           z3="8.37827"
                           zFract="0.38883375"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38915"
                           xFract="0.43557232"
                           y3="1.97771"
                           yFract="0.44094918"
                           z3="8.55672"
                           zFract="0.39036342"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17181"
                           xFract="0.9705327"
                           y3="2.0048"
                           yFract="0.44698916"
                           z3="8.70541"
                           zFract="0.38929945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.05985"
                           xFract="0.13580467"
                           y3="0.62213"
                           yFract="0.13870978"
                           z3="5.35276"
                           zFract="0.24828321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36602"
                           xFract="0.13742239"
                           y3="2.88125"
                           yFract="0.64240199"
                           z3="5.50379"
                           zFract="0.24786226"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67063"
                           xFract="0.64009563"
                           y3="0.62617"
                           yFract="0.13961053"
                           z3="5.50708"
                           zFract="0.24801915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94333"
                           xFract="0.63714846"
                           y3="2.86813"
                           yFract="0.63947676"
                           z3="5.74028"
                           zFract="0.25159772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25005"
                           xFract="0.28888326"
                           y3="1.31563"
                           yFract="0.29333217"
                           z3="7.49084"
                           zFract="0.34450024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52569"
                           xFract="0.28740187"
                           y3="3.54951"
                           yFract="0.79139689"
                           z3="7.88865"
                           zFract="0.35584512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82143"
                           xFract="0.78613348"
                           y3="1.31448"
                           yFract="0.29307577"
                           z3="7.91393"
                           zFract="0.35703094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12452"
                           xFract="0.78836966"
                           y3="3.56267"
                           yFract="0.79433103"
                           z3="7.99771"
                           zFract="0.35346632"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.49992"
                           xFract="0.58342145"
                           y3="2.58003"
                           yFract="0.57524213"
                           z3="10.86776"
                           zFract="0.49511692"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34162"
                           xFract="0.94624676"
                           y3="4.25979"
                           yFract="0.94976054"
                           z3="8.9765"
                           zFract="0.39493965"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21248"
                           xFract="0.44037224"
                           y3="-0.11377"
                           yFract="-0.0253661"
                           z3="8.37636"
                           zFract="0.38874781"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38381"
                           xFract="0.4348276"
                           y3="1.97512"
                           yFract="0.44037172"
                           z3="8.5590"
                           zFract="0.39049065"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17226"
                           xFract="0.97073743"
                           y3="2.00374"
                           yFract="0.44675282"
                           z3="8.70454"
                           zFract="0.3892589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.05918"
                           xFract="0.13572733"
                           y3="0.62166"
                           yFract="0.13860499"
                           z3="5.3528"
                           zFract="0.24828781"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36579"
                           xFract="0.13744012"
                           y3="2.88069"
                           yFract="0.64227713"
                           z3="5.50362"
                           zFract="0.24785584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6702"
                           xFract="0.64005692"
                           y3="0.62577"
                           yFract="0.13952135"
                           z3="5.50699"
                           zFract="0.24801681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9429"
                           xFract="0.63712752"
                           y3="2.86757"
                           yFract="0.6393519"
                           z3="5.74036"
                           zFract="0.25160367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24916"
                           xFract="0.28879339"
                           y3="1.31489"
                           yFract="0.29316718"
                           z3="7.4905"
                           zFract="0.34448802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52493"
                           xFract="0.28728825"
                           y3="3.54921"
                           yFract="0.79133"
                           z3="7.88926"
                           zFract="0.35587658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82014"
                           xFract="0.78598737"
                           y3="1.31355"
                           yFract="0.29286842"
                           z3="7.91518"
                           zFract="0.35709515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12484"
                           xFract="0.78855814"
                           y3="3.56153"
                           yFract="0.79407686"
                           z3="7.99711"
                           zFract="0.35343901"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.49485"
                           xFract="0.5829155"
                           y3="2.57576"
                           yFract="0.5742901"
                           z3="10.8671"
                           zFract="0.49510757"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34102"
                           xFract="0.94623517"
                           y3="4.25885"
                           yFract="0.94955096"
                           z3="8.97691"
                           zFract="0.39496228"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21211"
                           xFract="0.44036623"
                           y3="-0.11436"
                           yFract="-0.02549765"
                           z3="8.37588"
                           zFract="0.38872723"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38215"
                           xFract="0.4345411"
                           y3="1.97481"
                           yFract="0.4403026"
                           z3="8.55977"
                           zFract="0.39053226"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17219"
                           xFract="0.97077498"
                           y3="2.00328"
                           yFract="0.44665026"
                           z3="8.70375"
                           zFract="0.38922262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.05717"
                           xFract="0.13549534"
                           y3="0.62025"
                           yFract="0.13829061"
                           z3="5.35291"
                           zFract="0.24830115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36512"
                           xFract="0.13749718"
                           y3="2.87901"
                           yFract="0.64190256"
                           z3="5.50314"
                           zFract="0.24783795"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6689"
                           xFract="0.63993887"
                           y3="0.62457"
                           yFract="0.1392538"
                           z3="5.5067"
                           zFract="0.24800889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94162"
                           xFract="0.63706776"
                           y3="2.86588"
                           yFract="0.6389751"
                           z3="5.74059"
                           zFract="0.25162103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24652"
                           xFract="0.28852734"
                           y3="1.31269"
                           yFract="0.29267667"
                           z3="7.4895"
                           zFract="0.34445216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52266"
                           xFract="0.28694935"
                           y3="3.54831"
                           yFract="0.79112933"
                           z3="7.89111"
                           zFract="0.35597186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81625"
                           xFract="0.78554629"
                           y3="1.31075"
                           yFract="0.29224413"
                           z3="7.91895"
                           zFract="0.3572888"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1258"
                           xFract="0.78912467"
                           y3="3.5581"
                           yFract="0.79331211"
                           z3="7.99532"
                           zFract="0.35335757"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.47964"
                           xFract="0.5813999"
                           y3="2.56293"
                           yFract="0.57142953"
                           z3="10.8651"
                           zFract="0.49507858"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33924"
                           xFract="0.94620312"
                           y3="4.25604"
                           yFract="0.94892444"
                           z3="8.97813"
                           zFract="0.39502963"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2110"
                           xFract="0.44035044"
                           y3="-0.11615"
                           yFract="-0.02589674"
                           z3="8.37443"
                           zFract="0.38866506"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37716"
                           xFract="0.43368079"
                           y3="1.97387"
                           yFract="0.44009302"
                           z3="8.56207"
                           zFract="0.39065668"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17198"
                           xFract="0.97089098"
                           y3="2.00187"
                           yFract="0.44633588"
                           z3="8.70137"
                           zFract="0.38911337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.05316"
                           xFract="0.13503218"
                           y3="0.61744"
                           yFract="0.1376641"
                           z3="5.35312"
                           zFract="0.24832732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36379"
                           xFract="0.13761433"
                           y3="2.87564"
                           yFract="0.64115118"
                           z3="5.50217"
                           zFract="0.24780168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66631"
                           xFract="0.63970359"
                           y3="0.62218"
                           yFract="0.13872093"
                           z3="5.50612"
                           zFract="0.24799301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93906"
                           xFract="0.63694712"
                           y3="2.86251"
                           yFract="0.63822373"
                           z3="5.74106"
                           zFract="0.2516562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24122"
                           xFract="0.28799137"
                           y3="1.30829"
                           yFract="0.29169565"
                           z3="7.48749"
                           zFract="0.34438003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51811"
                           xFract="0.28627073"
                           y3="3.5465"
                           yFract="0.79072578"
                           z3="7.89479"
                           zFract="0.35616152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80847"
                           xFract="0.78466303"
                           y3="1.30516"
                           yFract="0.29099779"
                           z3="7.92649"
                           zFract="0.3576761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12772"
                           xFract="0.79025553"
                           y3="3.55126"
                           yFract="0.79178706"
                           z3="7.99173"
                           zFract="0.35319419"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.44922"
                           xFract="0.57836757"
                           y3="2.53728"
                           yFract="0.56571062"
                           z3="10.86109"
                           zFract="0.49502013"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33567"
                           xFract="0.94613711"
                           y3="4.25042"
                           yFract="0.94767141"
                           z3="8.98058"
                           zFract="0.39516483"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20878"
                           xFract="0.44031774"
                           y3="-0.11972"
                           yFract="-0.02669271"
                           z3="8.37154"
                           zFract="0.38854117"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3672"
                           xFract="0.43196292"
                           y3="1.9720"
                           yFract="0.43967608"
                           z3="8.56668"
                           zFract="0.3909059"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17156"
                           xFract="0.97112187"
                           y3="1.99906"
                           yFract="0.44570937"
                           z3="8.69661"
                           zFract="0.38889484"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.04513"
                           xFract="0.13410613"
                           y3="0.6118"
                           yFract="0.13640661"
                           z3="5.35354"
                           zFract="0.24837971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36111"
                           xFract="0.13784254"
                           y3="2.86892"
                           yFract="0.6396529"
                           z3="5.50022"
                           zFract="0.2477287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66112"
                           xFract="0.6392322"
                           y3="0.61739"
                           yFract="0.13765295"
                           z3="5.50496"
                           zFract="0.24796129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93393"
                           xFract="0.63670279"
                           y3="2.85578"
                           yFract="0.63672321"
                           z3="5.74199"
                           zFract="0.25172609"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23063"
                           xFract="0.28692247"
                           y3="1.29948"
                           yFract="0.28973138"
                           z3="7.48347"
                           zFract="0.34423576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5090"
                           xFract="0.28491044"
                           y3="3.54289"
                           yFract="0.78992089"
                           z3="7.90217"
                           zFract="0.3565418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79291"
                           xFract="0.78289651"
                           y3="1.29398"
                           yFract="0.2885051"
                           z3="7.94157"
                           zFract="0.35845068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13156"
                           xFract="0.79251836"
                           y3="3.53757"
                           yFract="0.78873475"
                           z3="7.98455"
                           zFract="0.35286744"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.38838"
                           xFract="0.57230293"
                           y3="2.48598"
                           yFract="0.5542728"
                           z3="10.85309"
                           zFract="0.49490416"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32854"
                           xFract="0.9460059"
                           y3="4.23919"
                           yFract="0.94516758"
                           z3="8.98547"
                           zFract="0.39543473"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20434"
                           xFract="0.44025123"
                           y3="-0.12685"
                           yFract="-0.02828241"
                           z3="8.36576"
                           zFract="0.38829336"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34726"
                           xFract="0.42852331"
                           y3="1.96826"
                           yFract="0.43884222"
                           z3="8.5759"
                           zFract="0.3914044"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17072"
                           xFract="0.97158253"
                           y3="1.99345"
                           yFract="0.44445857"
                           z3="8.68708"
                           zFract="0.3884573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.04818"
                           xFract="0.13445812"
                           y3="0.61394"
                           yFract="0.13688374"
                           z3="5.35338"
                           zFract="0.24835979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.13775653"
                           y3="2.87147"
                           yFract="0.64022144"
                           z3="5.50096"
                           zFract="0.24775638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66309"
                           xFract="0.63941092"
                           y3="0.61921"
                           yFract="0.13805874"
                           z3="5.5054"
                           zFract="0.24797332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93588"
                           xFract="0.63679546"
                           y3="2.85834"
                           yFract="0.63729399"
                           z3="5.74163"
                           zFract="0.25169922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23465"
                           xFract="0.2873287"
                           y3="1.30282"
                           yFract="0.29047606"
                           z3="7.4850"
                           zFract="0.34429072"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51246"
                           xFract="0.2854272"
                           y3="3.54426"
                           yFract="0.79022635"
                           z3="7.89937"
                           zFract="0.35639751"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79882"
                           xFract="0.78356707"
                           y3="1.29823"
                           yFract="0.28945268"
                           z3="7.93584"
                           zFract="0.35815637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1301"
                           xFract="0.79165857"
                           y3="3.54277"
                           yFract="0.78989414"
                           z3="7.98727"
                           zFract="0.35299122"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.41148"
                           xFract="0.57460645"
                           y3="2.50545"
                           yFract="0.55861382"
                           z3="10.85613"
                           zFract="0.49494833"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33125"
                           xFract="0.9460567"
                           y3="4.24345"
                           yFract="0.94611738"
                           z3="8.98361"
                           zFract="0.39533209"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20602"
                           xFract="0.44027505"
                           y3="-0.12414"
                           yFract="-0.02767819"
                           z3="8.36795"
                           zFract="0.38838725"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35483"
                           xFract="0.4298291"
                           y3="1.96968"
                           yFract="0.43915882"
                           z3="8.5724"
                           zFract="0.39121516"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17104"
                           xFract="0.97140783"
                           y3="1.99558"
                           yFract="0.44493347"
                           z3="8.6907"
                           zFract="0.3886235"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.04776"
                           xFract="0.13441135"
                           y3="0.61363"
                           yFract="0.13681462"
                           z3="5.3534"
                           zFract="0.24836246"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36197"
                           xFract="0.13776225"
                           y3="2.87114"
                           yFract="0.64014787"
                           z3="5.50091"
                           zFract="0.24775504"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66283"
                           xFract="0.63938953"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.50541"
                           zFract="0.24797497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93561"
                           xFract="0.63678102"
                           y3="2.8580"
                           yFract="0.63721818"
                           z3="5.74173"
                           zFract="0.25170528"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23431"
                           xFract="0.28731517"
                           y3="1.30235"
                           yFract="0.29037127"
                           z3="7.48481"
                           zFract="0.34428353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5121"
                           xFract="0.28539203"
                           y3="3.54395"
                           yFract="0.79015723"
                           z3="7.89967"
                           zFract="0.35641321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79809"
                           xFract="0.78347369"
                           y3="1.2978"
                           yFract="0.28935681"
                           z3="7.93663"
                           zFract="0.35819644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1300"
                           xFract="0.79169699"
                           y3="3.54225"
                           yFract="0.7897782"
                           z3="7.98677"
                           zFract="0.3529688"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.40829"
                           xFract="0.57428848"
                           y3="2.50276"
                           yFract="0.55801406"
                           z3="10.8557"
                           zFract="0.49494175"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33086"
                           xFract="0.9460435"
                           y3="4.24289"
                           yFract="0.94599253"
                           z3="8.98388"
                           zFract="0.39534688"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20591"
                           xFract="0.44030487"
                           y3="-0.1246"
                           yFract="-0.02778075"
                           z3="8.36763"
                           zFract="0.38837324"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35387"
                           xFract="0.42966572"
                           y3="1.96948"
                           yFract="0.43911423"
                           z3="8.57286"
                           zFract="0.39123996"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17084"
                           xFract="0.97140582"
                           y3="1.99525"
                           yFract="0.44485989"
                           z3="8.69027"
                           zFract="0.38860435"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.04649"
                           xFract="0.13426911"
                           y3="0.6127"
                           yFract="0.13660727"
                           z3="5.35344"
                           zFract="0.24836957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36148"
                           xFract="0.1377808"
                           y3="2.87012"
                           yFract="0.63992045"
                           z3="5.50076"
                           zFract="0.24775109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66204"
                           xFract="0.63932232"
                           y3="0.61818"
                           yFract="0.13782909"
                           z3="5.50545"
                           zFract="0.24798042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93479"
                           xFract="0.63673688"
                           y3="2.85697"
                           yFract="0.63698853"
                           z3="5.74203"
                           zFract="0.25172351"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23328"
                           xFract="0.28727153"
                           y3="1.30095"
                           yFract="0.29005913"
                           z3="7.48423"
                           zFract="0.34426149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51103"
                           xFract="0.28529068"
                           y3="3.5430"
                           yFract="0.78994542"
                           z3="7.90057"
                           zFract="0.35646032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79591"
                           xFract="0.78319217"
                           y3="1.29654"
                           yFract="0.28907588"
                           z3="7.93898"
                           zFract="0.35831563"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1297"
                           xFract="0.79181003"
                           y3="3.54071"
                           yFract="0.78943484"
                           z3="7.98527"
                           zFract="0.35290151"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.39872"
                           xFract="0.5733346"
                           y3="2.49469"
                           yFract="0.55621477"
                           z3="10.8544"
                           zFract="0.49492155"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3297"
                           xFract="0.94600582"
                           y3="4.24121"
                           yFract="0.94561795"
                           z3="8.98469"
                           zFract="0.39539123"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20557"
                           xFract="0.44039129"
                           y3="-0.12597"
                           yFract="-0.02808621"
                           z3="8.36668"
                           zFract="0.38833172"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35101"
                           xFract="0.42917721"
                           y3="1.9689"
                           yFract="0.43898491"
                           z3="8.57426"
                           zFract="0.39131519"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.17026"
                           xFract="0.97140142"
                           y3="1.99428"
                           yFract="0.44464362"
                           z3="8.68897"
                           zFract="0.38854635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.04396"
                           xFract="0.13398767"
                           y3="0.61083"
                           yFract="0.13619034"
                           z3="5.35354"
                           zFract="0.24838471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36052"
                           xFract="0.13781955"
                           y3="2.8681"
                           yFract="0.63947007"
                           z3="5.50046"
                           zFract="0.24774308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66047"
                           xFract="0.63919094"
                           y3="0.61663"
                           yFract="0.1374835"
                           z3="5.50552"
                           zFract="0.24799084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93316"
                           xFract="0.63664833"
                           y3="2.85493"
                           yFract="0.63653369"
                           z3="5.74262"
                           zFract="0.25175944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23122"
                           xFract="0.28718425"
                           y3="1.29815"
                           yFract="0.28943484"
                           z3="7.48307"
                           zFract="0.34421742"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5089"
                           xFract="0.2850899"
                           y3="3.5411"
                           yFract="0.7895218"
                           z3="7.90236"
                           zFract="0.35655404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79156"
                           xFract="0.78263218"
                           y3="1.29401"
                           yFract="0.28851179"
                           z3="7.94368"
                           zFract="0.35855402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12908"
                           xFract="0.79203335"
                           y3="3.53762"
                           yFract="0.7887459"
                           z3="7.98227"
                           zFract="0.35276701"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.37957"
                           xFract="0.571426"
                           y3="2.47854"
                           yFract="0.55261398"
                           z3="10.85181"
                           zFract="0.49488166"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32739"
                           xFract="0.94593351"
                           y3="4.23784"
                           yFract="0.94486658"
                           z3="8.9863"
                           zFract="0.39547943"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20489"
                           xFract="0.44056303"
                           y3="-0.1287"
                           yFract="-0.02869488"
                           z3="8.36477"
                           zFract="0.38824819"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34527"
                           xFract="0.42819744"
                           y3="1.96773"
                           yFract="0.43872405"
                           z3="8.57704"
                           zFract="0.39146478"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16911"
                           xFract="0.97139677"
                           y3="1.99232"
                           yFract="0.44420662"
                           z3="8.68638"
                           zFract="0.38843082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.03891"
                           xFract="0.13342451"
                           y3="0.60711"
                           yFract="0.13536093"
                           z3="5.35373"
                           zFract="0.24841445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3586"
                           xFract="0.13789816"
                           y3="2.86405"
                           yFract="0.63856708"
                           z3="5.49985"
                           zFract="0.24772663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65733"
                           xFract="0.63892707"
                           y3="0.61354"
                           yFract="0.13679456"
                           z3="5.50566"
                           zFract="0.24801166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92989"
                           xFract="0.63646927"
                           y3="2.85085"
                           yFract="0.63562402"
                           z3="5.7438"
                           zFract="0.25183133"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22711"
                           xFract="0.28701161"
                           y3="1.29255"
                           yFract="0.28818627"
                           z3="7.48077"
                           zFract="0.34413019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50462"
                           xFract="0.28468338"
                           y3="3.53731"
                           yFract="0.78867678"
                           z3="7.90596"
                           zFract="0.35674245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78286"
                           xFract="0.7815133"
                           y3="1.28894"
                           yFract="0.28738139"
                           z3="7.95309"
                           zFract="0.35903126"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12785"
                           xFract="0.79248081"
                           y3="3.53145"
                           yFract="0.78737024"
                           z3="7.97626"
                           zFract="0.3524975"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.34129"
                           xFract="0.56761267"
                           y3="2.44624"
                           yFract="0.54541239"
                           z3="10.84663"
                           zFract="0.49480183"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32275"
                           xFract="0.94578502"
                           y3="4.2311"
                           yFract="0.94336383"
                           z3="8.98953"
                           zFract="0.39565637"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20352"
                           xFract="0.44090679"
                           y3="-0.13418"
                           yFract="-0.0299167"
                           z3="8.36095"
                           zFract="0.38808118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33381"
                           xFract="0.42624178"
                           y3="1.96539"
                           yFract="0.43820232"
                           z3="8.58261"
                           zFract="0.39176438"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16679"
                           xFract="0.9713825"
                           y3="1.98841"
                           yFract="0.44333485"
                           z3="8.6812"
                           zFract="0.38819981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.02879"
                           xFract="0.13229654"
                           y3="0.59965"
                           yFract="0.13369765"
                           z3="5.35411"
                           zFract="0.24847403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35476"
                           xFract="0.13805427"
                           y3="2.85596"
                           yFract="0.63676334"
                           z3="5.49864"
                           zFract="0.24769417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65104"
                           xFract="0.63839739"
                           y3="0.60736"
                           yFract="0.13541667"
                           z3="5.50594"
                           zFract="0.24805334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92336"
                           xFract="0.63611421"
                           y3="2.84268"
                           yFract="0.63380244"
                           z3="5.74616"
                           zFract="0.25197509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21889"
                           xFract="0.28666634"
                           y3="1.28135"
                           yFract="0.28568912"
                           z3="7.47615"
                           zFract="0.34395478"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49607"
                           xFract="0.28387227"
                           y3="3.52973"
                           yFract="0.78698675"
                           z3="7.91315"
                           zFract="0.35711879"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76545"
                           xFract="0.77927139"
                           y3="1.27882"
                           yFract="0.28512504"
                           z3="7.9719"
                           zFract="0.35998529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12539"
                           xFract="0.79337573"
                           y3="3.51911"
                           yFract="0.78461892"
                           z3="7.96425"
                           zFract="0.35195894"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.26472"
                           xFract="0.55998409"
                           y3="2.38164"
                           yFract="0.5310092"
                           z3="10.83628"
                           zFract="0.49464266"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31348"
                           xFract="0.94548887"
                           y3="4.21763"
                           yFract="0.94036057"
                           z3="8.9960"
                           zFract="0.39601067"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20079"
                           xFract="0.44159402"
                           y3="-0.14512"
                           yFract="-0.03235588"
                           z3="8.35332"
                           zFract="0.38774758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31087"
                           xFract="0.42232658"
                           y3="1.96071"
                           yFract="0.43715887"
                           z3="8.59375"
                           zFract="0.39236364"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.16216"
                           xFract="0.971357"
                           y3="1.98058"
                           yFract="0.44158908"
                           z3="8.67085"
                           zFract="0.38773825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.00856"
                           xFract="0.13004143"
                           y3="0.58474"
                           yFract="0.13037332"
                           z3="5.35486"
                           zFract="0.24859266"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34708"
                           xFract="0.1383676"
                           y3="2.83977"
                           yFract="0.63315363"
                           z3="5.49622"
                           zFract="0.24762927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63847"
                           xFract="0.63733887"
                           y3="0.59501"
                           yFract="0.13266312"
                           z3="5.5065"
                           zFract="0.24813664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91031"
                           xFract="0.63540603"
                           y3="2.82634"
                           yFract="0.63015928"
                           z3="5.75089"
                           zFract="0.25226305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20244"
                           xFract="0.28597499"
                           y3="1.25894"
                           yFract="0.2806926"
                           z3="7.46691"
                           zFract="0.34360401"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47897"
                           xFract="0.28225116"
                           y3="3.51456"
                           yFract="0.78360445"
                           z3="7.92754"
                           zFract="0.35787195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73063"
                           xFract="0.7747898"
                           y3="1.25856"
                           yFract="0.28060788"
                           z3="8.00952"
                           zFract="0.36189336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12048"
                           xFract="0.7951675"
                           y3="3.49443"
                           yFract="0.77911628"
                           z3="7.94022"
                           zFract="0.35088132"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.11157"
                           xFract="0.54472498"
                           y3="2.25244"
                           yFract="0.50220284"
                           z3="10.81556"
                           zFract="0.49432342"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29494"
                           xFract="0.94489767"
                           y3="4.19068"
                           yFract="0.93435181"
                           z3="9.00892"
                           zFract="0.39671835"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19534"
                           xFract="0.44297264"
                           y3="-0.16702"
                           yFract="-0.03723869"
                           z3="8.33805"
                           zFract="0.3870799"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2650"
                           xFract="0.41449701"
                           y3="1.95136"
                           yFract="0.4350742"
                           z3="8.61602"
                           zFract="0.39356163"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1529"
                           xFract="0.9713049"
                           y3="1.96493"
                           yFract="0.43809976"
                           z3="8.65013"
                           zFract="0.38681417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a16" 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.01689"
                           xFract="0.13096883"
                           y3="0.59089"
                           yFract="0.13174452"
                           z3="5.35455"
                           zFract="0.24854374"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35024"
                           xFract="0.13823774"
                           y3="2.84644"
                           yFract="0.63464077"
                           z3="5.49722"
                           zFract="0.24765616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64365"
                           xFract="0.637775"
                           y3="0.6001"
                           yFract="0.13379798"
                           z3="5.50627"
                           zFract="0.24810235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91569"
                           xFract="0.63569869"
                           y3="2.83307"
                           yFract="0.6316598"
                           z3="5.74894"
                           zFract="0.25214434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20921"
                           xFract="0.28625872"
                           y3="1.26817"
                           yFract="0.28275052"
                           z3="7.47072"
                           zFract="0.3437487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48602"
                           xFract="0.28291999"
                           y3="3.52081"
                           yFract="0.78499795"
                           z3="7.92161"
                           zFract="0.35756157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74498"
                           xFract="0.7766367"
                           y3="1.26691"
                           yFract="0.28246959"
                           z3="7.99402"
                           zFract="0.36110719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1225"
                           xFract="0.79442852"
                           y3="3.5046"
                           yFract="0.78138378"
                           z3="7.95012"
                           zFract="0.35132529"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.17467"
                           xFract="0.5510122"
                           y3="2.30567"
                           yFract="0.51407097"
                           z3="10.8241"
                           zFract="0.4944551"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30258"
                           xFract="0.94514192"
                           y3="4.20178"
                           yFract="0.93682666"
                           z3="9.00359"
                           zFract="0.39642646"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19759"
                           xFract="0.44240585"
                           y3="-0.1580"
                           yFract="-0.0352276"
                           z3="8.34434"
                           zFract="0.38735492"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2839"
                           xFract="0.41772223"
                           y3="1.95522"
                           yFract="0.43593482"
                           z3="8.60684"
                           zFract="0.39306781"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15671"
                           xFract="0.97132513"
                           y3="1.97138"
                           yFract="0.43953785"
                           z3="8.65867"
                           zFract="0.38719506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a16" 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0135"
                           xFract="0.13062775"
                           y3="0.58806"
                           yFract="0.13111355"
                           z3="5.3543"
                           zFract="0.24854646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34876"
                           xFract="0.1382748"
                           y3="2.84353"
                           yFract="0.63399196"
                           z3="5.49699"
                           zFract="0.24765444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64143"
                           xFract="0.63761903"
                           y3="0.59764"
                           yFract="0.1332495"
                           z3="5.50657"
                           zFract="0.24812701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91316"
                           xFract="0.6355272"
                           y3="2.83021"
                           yFract="0.63102214"
                           z3="5.74973"
                           zFract="0.25219367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20726"
                           xFract="0.28634264"
                           y3="1.26402"
                           yFract="0.28182524"
                           z3="7.46884"
                           zFract="0.34367262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4835"
                           xFract="0.28286705"
                           y3="3.5169"
                           yFract="0.78412618"
                           z3="7.92284"
                           zFract="0.35763337"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73983"
                           xFract="0.77590205"
                           y3="1.26456"
                           yFract="0.28194563"
                           z3="8.0010"
                           zFract="0.36145508"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11947"
                           xFract="0.79409262"
                           y3="3.50235"
                           yFract="0.78088212"
                           z3="7.94532"
                           zFract="0.35111147"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.14551"
                           xFract="0.54811352"
                           y3="2.28101"
                           yFract="0.50857279"
                           z3="10.82022"
                           zFract="0.49439748"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29838"
                           xFract="0.94490635"
                           y3="4.19659"
                           yFract="0.9356695"
                           z3="9.00563"
                           zFract="0.39654343"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19784"
                           xFract="0.44301283"
                           y3="-0.16303"
                           yFract="-0.03634908"
                           z3="8.34172"
                           zFract="0.38723907"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27633"
                           xFract="0.41650973"
                           y3="1.95296"
                           yFract="0.43543094"
                           z3="8.61173"
                           zFract="0.39332399"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.15336"
                           xFract="0.971004"
                           y3="1.96844"
                           yFract="0.43888235"
                           z3="8.65579"
                           zFract="0.38707385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a16" 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.00375"
                           xFract="0.12964351"
                           y3="0.57995"
                           yFract="0.12930535"
                           z3="5.35357"
                           zFract="0.24855372"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3445"
                           xFract="0.1383797"
                           y3="2.83517"
                           yFract="0.63212801"
                           z3="5.49633"
                           zFract="0.24764958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63504"
                           xFract="0.63716775"
                           y3="0.59058"
                           yFract="0.13167541"
                           z3="5.50742"
                           zFract="0.24819731"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90592"
                           xFract="0.63504154"
                           y3="2.82198"
                           yFract="0.62918718"
                           z3="5.75202"
                           zFract="0.25233628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20164"
                           xFract="0.28657999"
                           y3="1.2521"
                           yFract="0.27916756"
                           z3="7.46347"
                           zFract="0.34345555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47628"
                           xFract="0.28271844"
                           y3="3.50567"
                           yFract="0.78162234"
                           z3="7.92639"
                           zFract="0.35784034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72502"
                           xFract="0.77378963"
                           y3="1.2578"
                           yFract="0.28043843"
                           z3="8.02105"
                           zFract="0.36245446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11075"
                           xFract="0.79312425"
                           y3="3.49589"
                           yFract="0.7794418"
                           z3="7.93153"
                           zFract="0.35049723"/>
                     <atom elementType="I"
                           id="a17"
                           x3="4.06172"
                           xFract="0.53978213"
                           y3="2.21017"
                           yFract="0.49277834"
                           z3="10.80909"
                           zFract="0.4942328"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.28632"
                           xFract="0.94423185"
                           y3="4.18167"
                           yFract="0.93234295"
                           z3="9.01148"
                           zFract="0.39687898"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19859"
                           xFract="0.44476156"
                           y3="-0.17747"
                           yFract="-0.03956862"
                           z3="8.33418"
                           zFract="0.38690551"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25458"
                           xFract="0.41302561"
                           y3="1.94647"
                           yFract="0.43398393"
                           z3="8.62577"
                           zFract="0.39405957"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.14373"
                           xFract="0.97008183"
                           y3="1.95998"
                           yFract="0.43699611"
                           z3="8.64753"
                           zFract="0.38672631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a16" 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.98426"
                           xFract="0.12767918"
                           y3="0.56371"
                           yFract="0.12568449"
                           z3="5.35211"
                           zFract="0.24856824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33597"
                           xFract="0.13858867"
                           y3="2.81844"
                           yFract="0.6283979"
                           z3="5.49502"
                           zFract="0.24764037"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62225"
                           xFract="0.63626327"
                           y3="0.57646"
                           yFract="0.12852722"
                           z3="5.50913"
                           zFract="0.24833843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89142"
                           xFract="0.63406524"
                           y3="2.80553"
                           yFract="0.6255195"
                           z3="5.75659"
                           zFract="0.25262107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19039"
                           xFract="0.28705276"
                           y3="1.22826"
                           yFract="0.2738522"
                           z3="7.45272"
                           zFract="0.34302097"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46184"
                           xFract="0.28242012"
                           y3="3.48322"
                           yFract="0.7766169"
                           z3="7.93349"
                           zFract="0.35825426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69541"
                           xFract="0.76956449"
                           y3="1.2443"
                           yFract="0.27742847"
                           z3="8.06114"
                           zFract="0.36445267"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0933"
                           xFract="0.7911867"
                           y3="3.48296"
                           yFract="0.77655893"
                           z3="7.90394"
                           zFract="0.34926832"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.89415"
                           xFract="0.52312127"
                           y3="2.06849"
                           yFract="0.46118944"
                           z3="10.78683"
                           zFract="0.49390339"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26219"
                           xFract="0.9428798"
                           y3="4.15184"
                           yFract="0.92569207"
                           z3="9.02318"
                           zFract="0.39755007"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20007"
                           xFract="0.44825628"
                           y3="-0.20636"
                           yFract="-0.04600992"
                           z3="8.31911"
                           zFract="0.38623894"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.21109"
                           xFract="0.40605821"
                           y3="1.9335"
                           yFract="0.43109214"
                           z3="8.65386"
                           zFract="0.39553116"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.12447"
                           xFract="0.96823749"
                           y3="1.94306"
                           yFract="0.43322364"
                           z3="8.63101"
                           zFract="0.38603123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a16" 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.99564"
                           xFract="0.12882639"
                           y3="0.57319"
                           yFract="0.12779814"
                           z3="5.35296"
                           zFract="0.24855965"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34095"
                           xFract="0.13846748"
                           y3="2.8282"
                           yFract="0.63057399"
                           z3="5.49579"
                           zFract="0.247646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62971"
                           xFract="0.63679036"
                           y3="0.5847"
                           yFract="0.1303644"
                           z3="5.50814"
                           zFract="0.24825646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89988"
                           xFract="0.63463461"
                           y3="2.81513"
                           yFract="0.62765991"
                           z3="5.75392"
                           zFract="0.25245473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19695"
                           xFract="0.28677612"
                           y3="1.24217"
                           yFract="0.27695357"
                           z3="7.45899"
                           zFract="0.34327444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47027"
                           xFract="0.28259497"
                           y3="3.49632"
                           yFract="0.77953767"
                           z3="7.92935"
                           zFract="0.35801286"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71269"
                           xFract="0.77203005"
                           y3="1.25218"
                           yFract="0.2791854"
                           z3="8.03775"
                           zFract="0.36328682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10348"
                           xFract="0.79231738"
                           y3="3.4905"
                           yFract="0.77824005"
                           z3="7.92004"
                           zFract="0.34998546"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.99194"
                           xFract="0.5328443"
                           y3="2.15117"
                           yFract="0.47962373"
                           z3="10.79982"
                           zFract="0.49409561"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27627"
                           xFract="0.94366828"
                           y3="4.16925"
                           yFract="0.92957379"
                           z3="9.01635"
                           zFract="0.39715834"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19921"
                           xFract="0.4462175"
                           y3="-0.1895"
                           yFract="-0.04225082"
                           z3="8.32791"
                           zFract="0.38662818"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23647"
                           xFract="0.41012416"
                           y3="1.94107"
                           yFract="0.43277995"
                           z3="8.63747"
                           zFract="0.3946725"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.13571"
                           xFract="0.96931432"
                           y3="1.95293"
                           yFract="0.43542425"
                           z3="8.64065"
                           zFract="0.38643684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 a16" 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 a20" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.99548"
                           xFract="0.12891985"
                           y3="0.57207"
                           yFract="0.12754843"
                           z3="5.3516"
                           zFract="0.24849786"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3400"
                           xFract="0.13841487"
                           y3="2.82702"
                           yFract="0.63031089"
                           z3="5.49598"
                           zFract="0.24765967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6293"
                           xFract="0.63684881"
                           y3="0.58346"
                           yFract="0.13008794"
                           z3="5.50766"
                           zFract="0.24823708"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89842"
                           xFract="0.63445453"
                           y3="2.81421"
                           yFract="0.62745478"
                           z3="5.75285"
                           zFract="0.25241003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19564"
                           xFract="0.28654396"
                           y3="1.24198"
                           yFract="0.27691121"
                           z3="7.45884"
                           zFract="0.34327146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46789"
                           xFract="0.28234031"
                           y3="3.49447"
                           yFract="0.7791252"
                           z3="7.92562"
                           zFract="0.35784695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71434"
                           xFract="0.77241457"
                           y3="1.25159"
                           yFract="0.27905385"
                           z3="8.04019"
                           zFract="0.36339809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10121"
                           xFract="0.7916986"
                           y3="3.49212"
                           yFract="0.77860124"
                           z3="7.91898"
                           zFract="0.34993932"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.97673"
                           xFract="0.53129759"
                           y3="2.13862"
                           yFract="0.47682559"
                           z3="10.79872"
                           zFract="0.49410859"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27339"
                           xFract="0.94343136"
                           y3="4.16637"
                           yFract="0.92893167"
                           z3="9.01444"
                           zFract="0.3970814"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20073"
                           xFract="0.44698449"
                           y3="-0.19376"
                           yFract="-0.04320063"
                           z3="8.32825"
                           zFract="0.38664694"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23519"
                           xFract="0.41015658"
                           y3="1.93855"
                           yFract="0.43221809"
                           z3="8.64298"
                           zFract="0.39494019"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.13163"
                           xFract="0.96857107"
                           y3="1.95252"
                           yFract="0.43533283"
                           z3="8.64127"
                           zFract="0.38647853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.9950"
                           xFract="0.12920133"
                           y3="0.5687"
                           yFract="0.12679705"
                           z3="5.34751"
                           zFract="0.24831203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33717"
                           xFract="0.13826091"
                           y3="2.82348"
                           yFract="0.62952162"
                           z3="5.49657"
                           zFract="0.24770157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62806"
                           xFract="0.63702001"
                           y3="0.57976"
                           yFract="0.12926299"
                           z3="5.50622"
                           zFract="0.24817894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89406"
                           xFract="0.63391926"
                           y3="2.81144"
                           yFract="0.62683719"
                           z3="5.74962"
                           zFract="0.25227494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1917"
                           xFract="0.28584444"
                           y3="1.24142"
                           yFract="0.27678635"
                           z3="7.45839"
                           zFract="0.34326255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46074"
                           xFract="0.28157662"
                           y3="3.4889"
                           yFract="0.77788331"
                           z3="7.91444"
                           zFract="0.35734975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7193"
                           xFract="0.77357117"
                           y3="1.24981"
                           yFract="0.27865698"
                           z3="8.04752"
                           zFract="0.36373235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09439"
                           xFract="0.78984255"
                           y3="3.49696"
                           yFract="0.77968037"
                           z3="7.91581"
                           zFract="0.34980146"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.93113"
                           xFract="0.52666106"
                           y3="2.10099"
                           yFract="0.46843563"
                           z3="10.79541"
                           zFract="0.49414695"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26476"
                           xFract="0.94272028"
                           y3="4.15775"
                           yFract="0.92700976"
                           z3="9.00869"
                           zFract="0.39684959"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.20528"
                           xFract="0.4492824"
                           y3="-0.20653"
                           yFract="-0.04604782"
                           z3="8.32929"
                           zFract="0.38670418"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23135"
                           xFract="0.4102516"
                           y3="1.93101"
                           yFract="0.43053698"
                           z3="8.6595"
                           zFract="0.39574278"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.1194"
                           xFract="0.96634549"
                           y3="1.95127"
                           yFract="0.43505413"
                           z3="8.64312"
                           zFract="0.38660313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.99404"
                           xFract="0.12976207"
                           y3="0.56198"
                           yFract="0.12529877"
                           z3="5.33934"
                           zFract="0.24794081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33151"
                           xFract="0.13795299"
                           y3="2.8164"
                           yFract="0.62794307"
                           z3="5.49774"
                           zFract="0.24778489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62559"
                           xFract="0.63736657"
                           y3="0.57234"
                           yFract="0.12760863"
                           z3="5.50336"
                           zFract="0.24806362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88534"
                           xFract="0.63284871"
                           y3="2.8059"
                           yFract="0.62560199"
                           z3="5.74316"
                           zFract="0.25200477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18383"
                           xFract="0.28444955"
                           y3="1.24028"
                           yFract="0.27653218"
                           z3="7.45748"
                           zFract="0.34324426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44646"
                           xFract="0.2800509"
                           y3="3.47778"
                           yFract="0.775404"
                           z3="7.89207"
                           zFract="0.35635479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7292"
                           xFract="0.77587829"
                           y3="1.24627"
                           yFract="0.2778677"
                           z3="8.06219"
                           zFract="0.36440138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08075"
                           xFract="0.78613046"
                           y3="3.50664"
                           yFract="0.78183861"
                           z3="7.90946"
                           zFract="0.34952525"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.83991"
                           xFract="0.51738523"
                           y3="2.02572"
                           yFract="0.45165347"
                           z3="10.7888"
                           zFract="0.49422422"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2475"
                           xFract="0.94129814"
                           y3="4.14051"
                           yFract="0.92316594"
                           z3="8.9972"
                           zFract="0.39638644"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2144"
                           xFract="0.45388209"
                           y3="-0.23207"
                           yFract="-0.05174221"
                           z3="8.33137"
                           zFract="0.38681859"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22368"
                           xFract="0.41044581"
                           y3="1.91591"
                           yFract="0.42717029"
                           z3="8.69255"
                           zFract="0.39734842"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.09494"
                           xFract="0.96189431"
                           y3="1.94877"
                           yFract="0.43449674"
                           z3="8.64684"
                           zFract="0.38685328"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.99469"
                           xFract="0.12996437"
                           y3="0.56129"
                           yFract="0.12514492"
                           z3="5.33744"
                           zFract="0.2478505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32996"
                           xFract="0.13778883"
                           y3="2.81518"
                           yFract="0.62767105"
                           z3="5.49787"
                           zFract="0.24779753"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62536"
                           xFract="0.63741095"
                           y3="0.57154"
                           yFract="0.12743026"
                           z3="5.5029"
                           zFract="0.24804393"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88404"
                           xFract="0.63275287"
                           y3="2.8045"
                           yFract="0.62528985"
                           z3="5.74119"
                           zFract="0.25191798"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18182"
                           xFract="0.28412427"
                           y3="1.23971"
                           yFract="0.27640509"
                           z3="7.46064"
                           zFract="0.3434"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44447"
                           xFract="0.2798783"
                           y3="3.47587"
                           yFract="0.77497815"
                           z3="7.88434"
                           zFract="0.35599926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72809"
                           xFract="0.77589026"
                           y3="1.24423"
                           yFract="0.27741287"
                           z3="8.06209"
                           zFract="0.36440328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07865"
                           xFract="0.78578445"
                           y3="3.5061"
                           yFract="0.78171821"
                           z3="7.90736"
                           zFract="0.34943319"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.81747"
                           xFract="0.51506271"
                           y3="2.00757"
                           yFract="0.44760675"
                           z3="10.78816"
                           zFract="0.49428911"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24511"
                           xFract="0.94123035"
                           y3="4.13696"
                           yFract="0.92237443"
                           z3="8.99303"
                           zFract="0.39620265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.21265"
                           xFract="0.45409241"
                           y3="-0.23701"
                           yFract="-0.05284363"
                           z3="8.33206"
                           zFract="0.38686442"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22422"
                           xFract="0.4108945"
                           y3="1.91281"
                           yFract="0.42647911"
                           z3="8.70331"
                           zFract="0.39785937"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.09234"
                           xFract="0.96115287"
                           y3="1.95092"
                           yFract="0.4349761"
                           z3="8.64953"
                           zFract="0.38698403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="0.99665"
                           xFract="0.13057542"
                           y3="0.5592"
                           yFract="0.12467894"
                           z3="5.33174"
                           zFract="0.24757959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32532"
                           xFract="0.13730049"
                           y3="2.8115"
                           yFract="0.62685056"
                           z3="5.49828"
                           zFract="0.2478364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62467"
                           xFract="0.63754522"
                           y3="0.56913"
                           yFract="0.12689293"
                           z3="5.50153"
                           zFract="0.24798535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88016"
                           xFract="0.6324681"
                           y3="2.80031"
                           yFract="0.62435565"
                           z3="5.73529"
                           zFract="0.25165799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17578"
                           xFract="0.28314759"
                           y3="1.23799"
                           yFract="0.2760216"
                           z3="7.47009"
                           zFract="0.34386586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43847"
                           xFract="0.27935471"
                           y3="3.47014"
                           yFract="0.77370059"
                           z3="7.86114"
                           zFract="0.35493227"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72475"
                           xFract="0.77592424"
                           y3="1.23811"
                           yFract="0.27604836"
                           z3="8.0618"
                           zFract="0.36440946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07234"
                           xFract="0.78474557"
                           y3="3.50447"
                           yFract="0.78135479"
                           z3="7.90107"
                           zFract="0.34915755"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.75014"
                           xFract="0.50809431"
                           y3="1.95311"
                           yFract="0.43546438"
                           z3="10.78622"
                           zFract="0.49448287"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23795"
                           xFract="0.94102559"
                           y3="4.12634"
                           yFract="0.9200066"
                           z3="8.98051"
                           zFract="0.39565073"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.2074"
                           xFract="0.45472227"
                           y3="-0.25182"
                           yFract="-0.05614565"
                           z3="8.33411"
                           zFract="0.38700096"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22584"
                           xFract="0.41224057"
                           y3="1.90351"
                           yFract="0.42440559"
                           z3="8.73558"
                           zFract="0.39939175"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.08453"
                           xFract="0.95892995"
                           y3="1.95734"
                           yFract="0.4364075"
                           z3="8.65762"
                           zFract="0.38737728"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 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 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="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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.00056"
                           xFract="0.13179668"
                           y3="0.55501"
                           yFract="0.12374474"
                           z3="5.32034"
                           zFract="0.2470378"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31604"
                           xFract="0.13632159"
                           y3="2.80416"
                           yFract="0.62521404"
                           z3="5.49909"
                           zFract="0.24791362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6233"
                           xFract="0.63781567"
                           y3="0.56431"
                           yFract="0.12581826"
                           z3="5.49879"
                           zFract="0.24786816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87238"
                           xFract="0.63189359"
                           y3="2.79194"
                           yFract="0.62248948"
                           z3="5.72348"
                           zFract="0.25113758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16372"
                           xFract="0.2811992"
                           y3="1.23454"
                           yFract="0.27525239"
                           z3="7.48901"
                           zFract="0.3447985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42649"
                           xFract="0.2783114"
                           y3="3.45868"
                           yFract="0.77114548"
                           z3="7.81474"
                           zFract="0.35279824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71806"
                           xFract="0.77599027"
                           y3="1.22587"
                           yFract="0.27331933"
                           z3="8.06121"
                           zFract="0.36442139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05971"
                           xFract="0.78266589"
                           y3="3.50121"
                           yFract="0.78062794"
                           z3="7.88848"
                           zFract="0.34860583"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.61547"
                           xFract="0.49415559"
                           y3="1.84419"
                           yFract="0.41117963"
                           z3="10.78235"
                           zFract="0.4948709"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.22361"
                           xFract="0.94061333"
                           y3="4.10509"
                           yFract="0.91526871"
                           z3="8.95546"
                           zFract="0.3945465"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.19691"
                           xFract="0.45598391"
                           y3="-0.28144"
                           yFract="-0.06274971"
                           z3="8.33822"
                           zFract="0.38727448"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.22908"
                           xFract="0.41493271"
                           y3="1.88491"
                           yFract="0.42025854"
                           z3="8.80014"
                           zFract="0.40245744"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.06893"
                           xFract="0.95448687"
                           y3="1.97019"
                           yFract="0.43927253"
                           z3="8.67378"
                           zFract="0.38816277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 a19" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a20" 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="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.00839"
                           xFract="0.13423893"
                           y3="0.54665"
                           yFract="0.1218808"
                           z3="5.29753"
                           zFract="0.24595368"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29746"
                           xFract="0.13436104"
                           y3="2.78947"
                           yFract="0.62193877"
                           z3="5.50071"
                           zFract="0.24806815"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62054"
                           xFract="0.63835384"
                           y3="0.55466"
                           yFract="0.1236667"
                           z3="5.49332"
                           zFract="0.24763433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85683"
                           xFract="0.63074873"
                           y3="2.77518"
                           yFract="0.61875268"
                           z3="5.69986"
                           zFract="0.25009677"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13958"
                           xFract="0.27729746"
                           y3="1.22765"
                           yFract="0.2737162"
                           z3="7.52684"
                           zFract="0.34666333"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40253"
                           xFract="0.27622479"
                           y3="3.43576"
                           yFract="0.76603525"
                           z3="7.72193"
                           zFract="0.3485297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7047"
                           xFract="0.7761262"
                           y3="1.20139"
                           yFract="0.26786128"
                           z3="8.06004"
                           zFract="0.36444566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03447"
                           xFract="0.77851039"
                           y3="3.49469"
                           yFract="0.77917425"
                           z3="7.86331"
                           zFract="0.34750279"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.34615"
                           xFract="0.46628089"
                           y3="1.62636"
                           yFract="0.36261237"
                           z3="10.77461"
                           zFract="0.49564689"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.19494"
                           xFract="0.93979184"
                           y3="4.06258"
                           yFract="0.9057907"
                           z3="8.90537"
                           zFract="0.39233851"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17593"
                           xFract="0.4585083"
                           y3="-0.34069"
                           yFract="-0.07596006"
                           z3="8.34644"
                           zFract="0.38782154"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23556"
                           xFract="0.42031589"
                           y3="1.84772"
                           yFract="0.41196668"
                           z3="8.92924"
                           zFract="0.40858787"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03771"
                           xFract="0.94559684"
                           y3="1.99589"
                           yFract="0.44500259"
                           z3="8.70611"
                           zFract="0.38973428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.00549"
                           xFract="0.13333509"
                           y3="0.54974"
                           yFract="0.12256974"
                           z3="5.30596"
                           zFract="0.24635436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30433"
                           xFract="0.13508615"
                           y3="2.7949"
                           yFract="0.62314944"
                           z3="5.50011"
                           zFract="0.24801097"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62156"
                           xFract="0.63815454"
                           y3="0.55823"
                           yFract="0.12446267"
                           z3="5.49534"
                           zFract="0.24772067"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86257"
                           xFract="0.63117096"
                           y3="2.78137"
                           yFract="0.62013279"
                           z3="5.70859"
                           zFract="0.25048148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1485"
                           xFract="0.27873874"
                           y3="1.2302"
                           yFract="0.27428475"
                           z3="7.51286"
                           zFract="0.34597418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41138"
                           xFract="0.27699505"
                           y3="3.44423"
                           yFract="0.76792371"
                           z3="7.75623"
                           zFract="0.35010725"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70964"
                           xFract="0.77607613"
                           y3="1.21044"
                           yFract="0.26987907"
                           z3="8.06048"
                           zFract="0.36443704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0438"
                           xFract="0.78004649"
                           y3="3.4971"
                           yFract="0.77971158"
                           z3="7.87261"
                           zFract="0.34791034"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.44569"
                           xFract="0.47658324"
                           y3="1.70687"
                           yFract="0.38056284"
                           z3="10.77747"
                           zFract="0.49536006"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.20554"
                           xFract="0.94009634"
                           y3="4.07829"
                           yFract="0.9092934"
                           z3="8.92389"
                           zFract="0.39315489"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.18369"
                           xFract="0.45757627"
                           y3="-0.31879"
                           yFract="-0.07107725"
                           z3="8.34341"
                           zFract="0.38761971"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23317"
                           xFract="0.41832673"
                           y3="1.86147"
                           yFract="0.41503237"
                           z3="8.88152"
                           zFract="0.40632182"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04925"
                           xFract="0.94888295"
                           y3="1.98639"
                           yFract="0.44288447"
                           z3="8.69416"
                           zFract="0.38915341"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.00725"
                           xFract="0.13364314"
                           y3="0.55003"
                           yFract="0.1226344"
                           z3="5.30452"
                           zFract="0.2462809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30196"
                           xFract="0.13489228"
                           y3="2.79252"
                           yFract="0.62261879"
                           z3="5.49931"
                           zFract="0.24798406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62012"
                           xFract="0.63788059"
                           y3="0.55819"
                           yFract="0.12445375"
                           z3="5.49793"
                           zFract="0.24784701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86211"
                           xFract="0.63138523"
                           y3="2.77864"
                           yFract="0.61952412"
                           z3="5.70493"
                           zFract="0.2503148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14386"
                           xFract="0.27840589"
                           y3="1.22512"
                           yFract="0.27315211"
                           z3="7.51981"
                           zFract="0.34632374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41243"
                           xFract="0.27718694"
                           y3="3.44433"
                           yFract="0.76794601"
                           z3="7.74144"
                           zFract="0.34940671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70729"
                           xFract="0.77600386"
                           y3="1.2070"
                           yFract="0.26911209"
                           z3="8.05242"
                           zFract="0.36406954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03729"
                           xFract="0.7795498"
                           y3="3.49024"
                           yFract="0.77818208"
                           z3="7.86787"
                           zFract="0.34771709"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.4013"
                           xFract="0.47190742"
                           y3="1.6717"
                           yFract="0.37272135"
                           z3="10.7796"
                           zFract="0.49564731"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.20657"
                           xFract="0.94087743"
                           y3="4.07305"
                           yFract="0.90812509"
                           z3="8.91633"
                           zFract="0.39280422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.17266"
                           xFract="0.45630014"
                           y3="-0.3265"
                           yFract="-0.07279627"
                           z3="8.34246"
                           zFract="0.38761963"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.23502"
                           xFract="0.41915862"
                           y3="1.8572"
                           yFract="0.41408034"
                           z3="8.90919"
                           zFract="0.40762824"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04481"
                           xFract="0.94763474"
                           y3="1.9899"
                           yFract="0.44366706"
                           z3="8.69996"
                           zFract="0.38943383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="1.0125"
                           xFract="0.13456039"
                           y3="0.55091"
                           yFract="0.1228306"
                           z3="5.30022"
                           zFract="0.24606154"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29487"
                           xFract="0.13431457"
                           y3="2.78538"
                           yFract="0.62102686"
                           z3="5.49692"
                           zFract="0.24790376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6158"
                           xFract="0.63705651"
                           y3="0.55809"
                           yFract="0.12443145"
                           z3="5.50569"
                           zFract="0.24822552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86071"
                           xFract="0.63202306"
                           y3="2.77046"
                           yFract="0.61770031"
                           z3="5.69395"
                           zFract="0.2498148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12994"
                           xFract="0.27740734"
                           y3="1.20988"
                           yFract="0.26975421"
                           z3="7.54066"
                           zFract="0.34737243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41558"
                           xFract="0.27776261"
                           y3="3.44463"
                           yFract="0.7680129"
                           z3="7.69708"
                           zFract="0.34730556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70027"
                           xFract="0.77579286"
                           y3="1.19668"
                           yFract="0.26681114"
                           z3="8.02827"
                           zFract="0.36296837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01776"
                           xFract="0.77805864"
                           y3="3.46967"
                           yFract="0.7735958"
                           z3="7.85367"
                           zFract="0.34713827"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.26813"
                           xFract="0.45787886"
                           y3="1.5662"
                           yFract="0.34919913"
                           z3="10.78598"
                           zFract="0.49650858"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.20965"
                           xFract="0.94322101"
                           y3="4.05731"
                           yFract="0.90461571"
                           z3="8.89365"
                           zFract="0.39175227"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13957"
                           xFract="0.45246953"
                           y3="-0.34961"
                           yFract="-0.07794886"
                           z3="8.33964"
                           zFract="0.38762074"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24057"
                           xFract="0.4216532"
                           y3="1.8444"
                           yFract="0.41122646"
                           z3="8.99219"
                           zFract="0.41154702"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0315"
                           xFract="0.94389204"
                           y3="2.00043"
                           yFract="0.44601482"
                           z3="8.71738"
                           zFract="0.39027599"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02301"
                           xFract="0.13639792"
                           y3="0.55266"
                           yFract="0.12322078"
                           z3="5.29162"
                           zFract="0.2456228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28068"
                           xFract="0.13315608"
                           y3="2.77111"
                           yFract="0.61784523"
                           z3="5.49212"
                           zFract="0.24774222"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60716"
                           xFract="0.63540947"
                           y3="0.55788"
                           yFract="0.12438463"
                           z3="5.52123"
                           zFract="0.24898351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85791"
                           xFract="0.63330094"
                           y3="2.75408"
                           yFract="0.61404823"
                           z3="5.67199"
                           zFract="0.24881483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1021"
                           xFract="0.27541135"
                           y3="1.17939"
                           yFract="0.26295618"
                           z3="7.58237"
                           zFract="0.34947029"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42186"
                           xFract="0.27891119"
                           y3="3.44522"
                           yFract="0.76814444"
                           z3="7.60835"
                           zFract="0.34310287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68621"
                           xFract="0.77536586"
                           y3="1.17605"
                           yFract="0.26221149"
                           z3="7.97997"
                           zFract="0.36076607"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97871"
                           xFract="0.77507935"
                           y3="3.42852"
                           yFract="0.76442102"
                           z3="7.82525"
                           zFract="0.34597969"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.00179"
                           xFract="0.42982283"
                           y3="1.35519"
                           yFract="0.30215245"
                           z3="10.79873"
                           zFract="0.49823068"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.21582"
                           xFract="0.94791009"
                           y3="4.02583"
                           yFract="0.89759694"
                           z3="8.84829"
                           zFract="0.38964833"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07339"
                           xFract="0.44480942"
                           y3="-0.39584"
                           yFract="-0.08825628"
                           z3="8.33399"
                           zFract="0.38762252"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25167"
                           xFract="0.42664345"
                           y3="1.81879"
                           yFract="0.40551646"
                           z3="9.15818"
                           zFract="0.41938412"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00488"
                           xFract="0.93640776"
                           y3="2.02148"
                           yFract="0.45070812"
                           z3="8.7522"
                           zFract="0.3919594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01862"
                           xFract="0.13563028"
                           y3="0.55193"
                           yFract="0.12305802"
                           z3="5.29521"
                           zFract="0.24580596"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28661"
                           xFract="0.13364059"
                           y3="2.77707"
                           yFract="0.61917407"
                           z3="5.49412"
                           zFract="0.24780945"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61077"
                           xFract="0.6360974"
                           y3="0.55797"
                           yFract="0.1244047"
                           z3="5.51474"
                           zFract="0.24866694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.85908"
                           xFract="0.63276747"
                           y3="2.76092"
                           yFract="0.61557327"
                           z3="5.68116"
                           zFract="0.24923239"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11372"
                           xFract="0.27624401"
                           y3="1.19212"
                           yFract="0.26579445"
                           z3="7.56495"
                           zFract="0.34859416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41924"
                           xFract="0.27843243"
                           y3="3.44497"
                           yFract="0.7680887"
                           z3="7.6454"
                           zFract="0.34485774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69208"
                           xFract="0.77554335"
                           y3="1.18467"
                           yFract="0.2641334"
                           z3="8.00014"
                           zFract="0.36168574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99502"
                           xFract="0.77632449"
                           y3="3.4457"
                           yFract="0.76825146"
                           z3="7.83712"
                           zFract="0.3464636"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.11301"
                           xFract="0.44153809"
                           y3="1.44331"
                           yFract="0.32179964"
                           z3="10.79341"
                           zFract="0.49751175"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.21324"
                           xFract="0.94595194"
                           y3="4.03897"
                           yFract="0.90052663"
                           z3="8.86723"
                           zFract="0.39052685"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10102"
                           xFract="0.4480076"
                           y3="-0.37654"
                           yFract="-0.08395316"
                           z3="8.33635"
                           zFract="0.38762183"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24703"
                           xFract="0.42455804"
                           y3="1.82949"
                           yFract="0.40790213"
                           z3="9.08886"
                           zFract="0.41611123"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0160"
                           xFract="0.93953382"
                           y3="2.01269"
                           yFract="0.44874831"
                           z3="8.73766"
                           zFract="0.39125644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01919"
                           xFract="0.13542728"
                           y3="0.55475"
                           yFract="0.12368677"
                           z3="5.29671"
                           zFract="0.24587033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28739"
                           xFract="0.13389357"
                           y3="2.77615"
                           yFract="0.61896895"
                           z3="5.49127"
                           zFract="0.24767436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60855"
                           xFract="0.63561823"
                           y3="0.55842"
                           yFract="0.12450503"
                           z3="5.52485"
                           zFract="0.24914928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86306"
                           xFract="0.63370906"
                           y3="2.75937"
                           yFract="0.61522769"
                           z3="5.67395"
                           zFract="0.24888355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11033"
                           xFract="0.27606175"
                           y3="1.18786"
                           yFract="0.26484464"
                           z3="7.56862"
                           zFract="0.34878409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41768"
                           xFract="0.27787095"
                           y3="3.44731"
                           yFract="0.76861043"
                           z3="7.63962"
                           zFract="0.34458581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69345"
                           xFract="0.77608031"
                           y3="1.18222"
                           yFract="0.26358715"
                           z3="7.97049"
                           zFract="0.36028789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99171"
                           xFract="0.77676632"
                           y3="3.43596"
                           yFract="0.76607984"
                           z3="7.84423"
                           zFract="0.34682465"/>
                     <atom elementType="I"
                           id="a17"
                           x3="3.06543"
                           xFract="0.43634995"
                           y3="1.4072"
                           yFract="0.31374857"
                           z3="10.8204"
                           zFract="0.49898191"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.22319"
                           xFract="0.94793665"
                           y3="4.03842"
                           yFract="0.900404"
                           z3="8.85511"
                           zFract="0.3899276"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07943"
                           xFract="0.44452666"
                           y3="-0.38278"
                           yFract="-0.08534443"
                           z3="8.32919"
                           zFract="0.38735696"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24995"
                           xFract="0.42537134"
                           y3="1.82725"
                           yFract="0.4074027"
                           z3="9.12414"
                           zFract="0.41776998"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.00535"
                           xFract="0.93841445"
                           y3="2.00423"
                           yFract="0.44686207"
                           z3="8.74186"
                           zFract="0.39149932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02089"
                           xFract="0.13481635"
                           y3="0.56321"
                           yFract="0.12557301"
                           z3="5.30119"
                           zFract="0.24606252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28975"
                           xFract="0.13465636"
                           y3="2.77339"
                           yFract="0.61835358"
                           z3="5.48271"
                           zFract="0.24726856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60189"
                           xFract="0.63417961"
                           y3="0.55978"
                           yFract="0.12480825"
                           z3="5.55519"
                           zFract="0.25059674"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8750"
                           xFract="0.63653607"
                           y3="2.7547"
                           yFract="0.61418647"
                           z3="5.6523"
                           zFract="0.24783611"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10014"
                           xFract="0.27550999"
                           y3="1.17509"
                           yFract="0.26199745"
                           z3="7.57961"
                           zFract="0.349353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4130"
                           xFract="0.27618763"
                           y3="3.45432"
                           yFract="0.77017337"
                           z3="7.62226"
                           zFract="0.34376909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69758"
                           xFract="0.77769285"
                           y3="1.17489"
                           yFract="0.26195286"
                           z3="7.88153"
                           zFract="0.35609379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98176"
                           xFract="0.77809016"
                           y3="3.40672"
                           yFract="0.7595605"
                           z3="7.86557"
                           zFract="0.34790837"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.92269"
                           xFract="0.42078553"
                           y3="1.29887"
                           yFract="0.28959537"
                           z3="10.90137"
                           zFract="0.50339242"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25303"
                           xFract="0.95388995"
                           y3="4.03676"
                           yFract="0.90003389"
                           z3="8.81874"
                           zFract="0.38812944"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.01464"
                           xFract="0.43407884"
                           y3="-0.40149"
                           yFract="-0.089516"
                           z3="8.30771"
                           zFract="0.38656239"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25868"
                           xFract="0.42780211"
                           y3="1.82056"
                           yFract="0.4059111"
                           z3="9.22997"
                           zFract="0.42274581"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.97341"
                           xFract="0.93505939"
                           y3="1.97884"
                           yFract="0.44120113"
                           z3="8.75445"
                           zFract="0.3922275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 a14" 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02072"
                           xFract="0.134628"
                           y3="0.56461"
                           yFract="0.12588515"
                           z3="5.29946"
                           zFract="0.24597911"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29593"
                           xFract="0.13529138"
                           y3="2.77843"
                           yFract="0.61947729"
                           z3="5.48259"
                           zFract="0.24723665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60006"
                           xFract="0.63417122"
                           y3="0.55667"
                           yFract="0.12411485"
                           z3="5.56558"
                           zFract="0.2510971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88044"
                           xFract="0.63677037"
                           y3="2.76206"
                           yFract="0.61582745"
                           z3="5.64696"
                           zFract="0.24755634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10698"
                           xFract="0.27611157"
                           y3="1.18158"
                           yFract="0.26344446"
                           z3="7.58587"
                           zFract="0.34961758"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40456"
                           xFract="0.27663724"
                           y3="3.43558"
                           yFract="0.76599511"
                           z3="7.61987"
                           zFract="0.34371205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69449"
                           xFract="0.77668675"
                           y3="1.17857"
                           yFract="0.26277335"
                           z3="7.82579"
                           zFract="0.35346844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98031"
                           xFract="0.7784862"
                           y3="3.40063"
                           yFract="0.75820268"
                           z3="7.89097"
                           zFract="0.34912032"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.8701"
                           xFract="0.41404796"
                           y3="1.26799"
                           yFract="0.28271038"
                           z3="10.92193"
                           zFract="0.50456513"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26333"
                           xFract="0.95469176"
                           y3="4.04747"
                           yFract="0.90242179"
                           z3="8.80451"
                           zFract="0.38741089"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.99434"
                           xFract="0.43053742"
                           y3="-0.40494"
                           yFract="-0.09028521"
                           z3="8.30059"
                           zFract="0.38629102"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25768"
                           xFract="0.42949906"
                           y3="1.80354"
                           yFract="0.40211633"
                           z3="9.31776"
                           zFract="0.42691638"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.95146"
                           xFract="0.93416657"
                           y3="1.94867"
                           yFract="0.43447444"
                           z3="8.75452"
                           zFract="0.39234453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 a14" 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02044"
                           xFract="0.13433064"
                           y3="0.5668"
                           yFract="0.12637343"
                           z3="5.29675"
                           zFract="0.24584848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30567"
                           xFract="0.13629257"
                           y3="2.78637"
                           yFract="0.62124759"
                           z3="5.48239"
                           zFract="0.24718586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59719"
                           xFract="0.63416057"
                           y3="0.55177"
                           yFract="0.12302235"
                           z3="5.58194"
                           zFract="0.25188493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8890"
                           xFract="0.63713916"
                           y3="2.77364"
                           yFract="0.61840932"
                           z3="5.63856"
                           zFract="0.24711624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11775"
                           xFract="0.27705755"
                           y3="1.19181"
                           yFract="0.26572533"
                           z3="7.59573"
                           zFract="0.35003431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39126"
                           xFract="0.27734229"
                           y3="3.40608"
                           yFract="0.75941781"
                           z3="7.61611"
                           zFract="0.34362242"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68964"
                           xFract="0.77510717"
                           y3="1.18435"
                           yFract="0.26406205"
                           z3="7.73803"
                           zFract="0.34933494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97804"
                           xFract="0.77911354"
                           y3="3.39103"
                           yFract="0.75606227"
                           z3="7.93095"
                           zFract="0.35102794"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.78731"
                           xFract="0.40344098"
                           y3="1.21938"
                           yFract="0.27187232"
                           z3="10.9543"
                           zFract="0.50641144"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27956"
                           xFract="0.95595699"
                           y3="4.06433"
                           yFract="0.90618088"
                           z3="8.78211"
                           zFract="0.38627975"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96238"
                           xFract="0.4249617"
                           y3="-0.41037"
                           yFract="-0.09149588"
                           z3="8.28939"
                           zFract="0.38586424"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25609"
                           xFract="0.43216813"
                           y3="1.77674"
                           yFract="0.39614102"
                           z3="9.45596"
                           zFract="0.4334818"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.91691"
                           xFract="0.93276361"
                           y3="1.90116"
                           yFract="0.42388164"
                           z3="8.75464"
                           zFract="0.39252923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0257"
                           xFract="0.13529091"
                           y3="0.56731"
                           yFract="0.12648714"
                           z3="5.29152"
                           zFract="0.24558586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30677"
                           xFract="0.13601545"
                           y3="2.79078"
                           yFract="0.62223084"
                           z3="5.48429"
                           zFract="0.2472649"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5917"
                           xFract="0.63365229"
                           y3="0.54679"
                           yFract="0.12191201"
                           z3="5.56403"
                           zFract="0.25106464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89217"
                           xFract="0.63608497"
                           y3="2.78865"
                           yFract="0.62175594"
                           z3="5.64444"
                           zFract="0.24735927"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11182"
                           xFract="0.27653306"
                           y3="1.18621"
                           yFract="0.26447676"
                           z3="7.59321"
                           zFract="0.34994196"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39639"
                           xFract="0.28024879"
                           y3="3.38884"
                           yFract="0.75557399"
                           z3="7.61394"
                           zFract="0.34353409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70339"
                           xFract="0.77761551"
                           y3="1.1857"
                           yFract="0.26436305"
                           z3="7.69484"
                           zFract="0.34725662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96659"
                           xFract="0.77692324"
                           y3="3.39082"
                           yFract="0.75601545"
                           z3="7.96501"
                           zFract="0.35266725"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.74281"
                           xFract="0.39772656"
                           y3="1.19337"
                           yFract="0.26607315"
                           z3="11.01634"
                           zFract="0.50950845"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27413"
                           xFract="0.9519896"
                           y3="4.0906"
                           yFract="0.91203803"
                           z3="8.78102"
                           zFract="0.38620015"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.96835"
                           xFract="0.42544172"
                           y3="-0.4043"
                           yFract="-0.09014252"
                           z3="8.29081"
                           zFract="0.38590382"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2595"
                           xFract="0.43411904"
                           y3="1.76511"
                           yFract="0.393548"
                           z3="9.53325"
                           zFract="0.43713558"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.89304"
                           xFract="0.93221706"
                           y3="1.86453"
                           yFract="0.41571463"
                           z3="8.74121"
                           zFract="0.39202606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03124"
                           xFract="0.13630198"
                           y3="0.56785"
                           yFract="0.12660754"
                           z3="5.28601"
                           zFract="0.24530918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30793"
                           xFract="0.13572327"
                           y3="2.79543"
                           yFract="0.6232676"
                           z3="5.48628"
                           zFract="0.24734762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58591"
                           xFract="0.63311599"
                           y3="0.54154"
                           yFract="0.12074147"
                           z3="5.54513"
                           zFract="0.25019899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89551"
                           xFract="0.63497258"
                           y3="2.80448"
                           yFract="0.62528539"
                           z3="5.65065"
                           zFract="0.24761599"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10557"
                           xFract="0.27598002"
                           y3="1.18031"
                           yFract="0.2631613"
                           z3="7.59055"
                           zFract="0.34984443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4018"
                           xFract="0.28331492"
                           y3="3.37065"
                           yFract="0.75151835"
                           z3="7.61164"
                           zFract="0.34344042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7179"
                           xFract="0.78026189"
                           y3="1.18713"
                           yFract="0.26468188"
                           z3="7.64925"
                           zFract="0.34506281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.95451"
                           xFract="0.77461226"
                           y3="3.3906"
                           yFract="0.7559664"
                           z3="8.00096"
                           zFract="0.3543975"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.69584"
                           xFract="0.39169566"
                           y3="1.16591"
                           yFract="0.25995068"
                           z3="11.08181"
                           zFract="0.51277673"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2684"
                           xFract="0.94780207"
                           y3="4.11833"
                           yFract="0.91822069"
                           z3="8.77987"
                           zFract="0.38611615"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.97464"
                           xFract="0.42594585"
                           y3="-0.39789"
                           yFract="-0.08871335"
                           z3="8.29231"
                           zFract="0.38594569"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26311"
                           xFract="0.43617969"
                           y3="1.75284"
                           yFract="0.39081229"
                           z3="9.61481"
                           zFract="0.44099117"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.86785"
                           xFract="0.93164076"
                           y3="1.82587"
                           yFract="0.40709502"
                           z3="8.72704"
                           zFract="0.39149521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03399"
                           xFract="0.1364538"
                           y3="0.57127"
                           yFract="0.12737006"
                           z3="5.27662"
                           zFract="0.2448528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30019"
                           xFract="0.13431908"
                           y3="2.7946"
                           yFract="0.62308255"
                           z3="5.49279"
                           zFract="0.24767828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58515"
                           xFract="0.63235266"
                           y3="0.54709"
                           yFract="0.1219789"
                           z3="5.5122"
                           zFract="0.24863928"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89597"
                           xFract="0.6346528"
                           y3="2.80816"
                           yFract="0.62610588"
                           z3="5.65246"
                           zFract="0.24769386"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1023"
                           xFract="0.27635184"
                           y3="1.17127"
                           yFract="0.26114574"
                           z3="7.57453"
                           zFract="0.34911362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39458"
                           xFract="0.28129491"
                           y3="3.37627"
                           yFract="0.75277139"
                           z3="7.63171"
                           zFract="0.34439816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72118"
                           xFract="0.78331939"
                           y3="1.16531"
                           yFract="0.25981691"
                           z3="7.62984"
                           zFract="0.34417461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96848"
                           xFract="0.77736749"
                           y3="3.39011"
                           yFract="0.75585715"
                           z3="8.03116"
                           zFract="0.35578193"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.67114"
                           xFract="0.38758126"
                           y3="1.15996"
                           yFract="0.25862407"
                           z3="11.13866"
                           zFract="0.51553839"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25727"
                           xFract="0.94279158"
                           y3="4.14407"
                           yFract="0.92395967"
                           z3="8.77976"
                           zFract="0.38610009"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98866"
                           xFract="0.42720474"
                           y3="-0.38482"
                           yFract="-0.08579927"
                           z3="8.31154"
                           zFract="0.3867901"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25446"
                           xFract="0.43702073"
                           y3="1.73021"
                           yFract="0.38576671"
                           z3="9.7265"
                           zFract="0.44632007"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.85618"
                           xFract="0.93196459"
                           y3="1.80264"
                           yFract="0.40191567"
                           z3="8.71072"
                           zFract="0.39079819"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03408"
                           xFract="0.13646009"
                           y3="0.57137"
                           yFract="0.12739236"
                           z3="5.27632"
                           zFract="0.24483823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29995"
                           xFract="0.13427602"
                           y3="2.79457"
                           yFract="0.62307586"
                           z3="5.49299"
                           zFract="0.24768846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58513"
                           xFract="0.6323288"
                           y3="0.54727"
                           yFract="0.12201903"
                           z3="5.51117"
                           zFract="0.24859047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89599"
                           xFract="0.63464334"
                           y3="2.80828"
                           yFract="0.62613263"
                           z3="5.65252"
                           zFract="0.24769643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1022"
                           xFract="0.27636471"
                           y3="1.17098"
                           yFract="0.26108109"
                           z3="7.57403"
                           zFract="0.34909082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39435"
                           xFract="0.28123045"
                           y3="3.37645"
                           yFract="0.75281152"
                           z3="7.63234"
                           zFract="0.34442822"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72129"
                           xFract="0.78341729"
                           y3="1.16462"
                           yFract="0.25966306"
                           z3="7.62923"
                           zFract="0.34414669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.96892"
                           xFract="0.77745478"
                           y3="3.39009"
                           yFract="0.75585269"
                           z3="8.03211"
                           zFract="0.35582548"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.67036"
                           xFract="0.38745156"
                           y3="1.15977"
                           yFract="0.25858171"
                           z3="11.14045"
                           zFract="0.51562535"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.25692"
                           xFract="0.94263395"
                           y3="4.14488"
                           yFract="0.92414027"
                           z3="8.77975"
                           zFract="0.38609928"/>
                     <atom elementType="H"
                           id="a19"
                           x3="1.98911"
                           xFract="0.42724621"
                           y3="-0.38441"
                           yFract="-0.08570785"
                           z3="8.31214"
                           zFract="0.3868164"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25419"
                           xFract="0.43704739"
                           y3="1.7295"
                           yFract="0.38560841"
                           z3="9.73001"
                           zFract="0.44648753"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.85582"
                           xFract="0.93197607"
                           y3="1.80191"
                           yFract="0.40175291"
                           z3="8.7102"
                           zFract="0.39077594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03144"
                           xFract="0.13588751"
                           y3="0.57193"
                           yFract="0.12751721"
                           z3="5.26833"
                           zFract="0.24446818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29255"
                           xFract="0.13290313"
                           y3="2.79405"
                           yFract="0.62295992"
                           z3="5.50421"
                           zFract="0.24823969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5903"
                           xFract="0.63198668"
                           y3="0.55935"
                           yFract="0.12471238"
                           z3="5.48716"
                           zFract="0.24742332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89028"
                           xFract="0.63417359"
                           y3="2.80257"
                           yFract="0.62485954"
                           z3="5.65713"
                           zFract="0.2479398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1075"
                           xFract="0.27814236"
                           y3="1.1642"
                           yFract="0.25956942"
                           z3="7.54951"
                           zFract="0.34793075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39381"
                           xFract="0.27980108"
                           y3="3.38838"
                           yFract="0.75547143"
                           z3="7.65943"
                           zFract="0.34568714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70895"
                           xFract="0.78256982"
                           y3="1.15077"
                           yFract="0.25657507"
                           z3="7.62424"
                           zFract="0.34397015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97926"
                           xFract="0.78052222"
                           y3="3.38047"
                           yFract="0.75370782"
                           z3="8.04272"
                           zFract="0.35631197"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.64349"
                           xFract="0.3834163"
                           y3="1.14933"
                           yFract="0.25625401"
                           z3="11.23379"
                           zFract="0.52012127"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24926"
                           xFract="0.93946046"
                           y3="4.16012"
                           yFract="0.92753817"
                           z3="8.79276"
                           zFract="0.38670935"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00356"
                           xFract="0.42879369"
                           y3="-0.37319"
                           yFract="-0.08320625"
                           z3="8.33881"
                           zFract="0.38801345"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25824"
                           xFract="0.43857338"
                           y3="1.72281"
                           yFract="0.38411681"
                           z3="9.80323"
                           zFract="0.44993931"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.85954"
                           xFract="0.93310618"
                           y3="1.79821"
                           yFract="0.40092796"
                           z3="8.69761"
                           zFract="0.39017777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03057"
                           xFract="0.13569932"
                           y3="0.57211"
                           yFract="0.12755735"
                           z3="5.26569"
                           zFract="0.24434592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29011"
                           xFract="0.13245029"
                           y3="2.79388"
                           yFract="0.62292202"
                           z3="5.50791"
                           zFract="0.24842147"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59201"
                           xFract="0.63187525"
                           y3="0.56333"
                           yFract="0.12559976"
                           z3="5.47924"
                           zFract="0.24703831"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8884"
                           xFract="0.63402004"
                           y3="2.80068"
                           yFract="0.62443814"
                           z3="5.65865"
                           zFract="0.24802005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.10925"
                           xFract="0.27872835"
                           y3="1.16197"
                           yFract="0.25907222"
                           z3="7.54143"
                           zFract="0.34754845"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39363"
                           xFract="0.2793287"
                           y3="3.39232"
                           yFract="0.75634989"
                           z3="7.66837"
                           zFract="0.3461026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70487"
                           xFract="0.78228748"
                           y3="1.14621"
                           yFract="0.25555838"
                           z3="7.6226"
                           zFract="0.34391221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98267"
                           xFract="0.78153354"
                           y3="3.3773"
                           yFract="0.75300103"
                           z3="8.04622"
                           zFract="0.35647245"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.63463"
                           xFract="0.38208657"
                           y3="1.14588"
                           yFract="0.2554848"
                           z3="11.26459"
                           zFract="0.5216048"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24673"
                           xFract="0.9384127"
                           y3="4.16515"
                           yFract="0.92865966"
                           z3="8.79705"
                           zFract="0.38691052"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.00832"
                           xFract="0.42930301"
                           y3="-0.36949"
                           yFract="-0.0823813"
                           z3="8.3476"
                           zFract="0.38840798"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25957"
                           xFract="0.43907595"
                           y3="1.7206"
                           yFract="0.38362407"
                           z3="9.82738"
                           zFract="0.45107782"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.86077"
                           xFract="0.93347947"
                           y3="1.79699"
                           yFract="0.40065595"
                           z3="8.69345"
                           zFract="0.38998011"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02638"
                           xFract="0.1352791"
                           y3="0.5686"
                           yFract="0.12677476"
                           z3="5.26354"
                           zFract="0.2442625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28692"
                           xFract="0.13148595"
                           y3="2.79701"
                           yFract="0.62361988"
                           z3="5.51879"
                           zFract="0.24893844"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59594"
                           xFract="0.63190535"
                           y3="0.5699"
                           yFract="0.1270646"
                           z3="5.46997"
                           zFract="0.24657892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88133"
                           xFract="0.63300972"
                           y3="2.79747"
                           yFract="0.62372244"
                           z3="5.66658"
                           zFract="0.24841971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.11643"
                           xFract="0.28060957"
                           y3="1.15753"
                           yFract="0.25808228"
                           z3="7.5230"
                           zFract="0.34666618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40164"
                           xFract="0.2801276"
                           y3="3.39907"
                           yFract="0.75785486"
                           z3="7.69153"
                           zFract="0.34716019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69174"
                           xFract="0.77945809"
                           y3="1.14883"
                           yFract="0.25614253"
                           z3="7.62527"
                           zFract="0.34407161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98001"
                           xFract="0.78208548"
                           y3="3.3677"
                           yFract="0.75086062"
                           z3="8.04497"
                           zFract="0.35643722"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.62478"
                           xFract="0.37987464"
                           y3="1.14865"
                           yFract="0.2561024"
                           z3="11.32252"
                           zFract="0.52435997"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24298"
                           xFract="0.93718238"
                           y3="4.1697"
                           yFract="0.92967412"
                           z3="8.81773"
                           zFract="0.38788879"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.02102"
                           xFract="0.43096086"
                           y3="-0.36231"
                           yFract="-0.08078045"
                           z3="8.36901"
                           zFract="0.38936881"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25403"
                           xFract="0.43936098"
                           y3="1.70839"
                           yFract="0.38090174"
                           z3="9.9055"
                           zFract="0.45479753"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.87143"
                           xFract="0.93515386"
                           y3="1.80047"
                           yFract="0.40143185"
                           z3="8.6836"
                           zFract="0.38947912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02238"
                           xFract="0.13487896"
                           y3="0.56524"
                           yFract="0.12602561"
                           z3="5.26148"
                           zFract="0.24418252"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28387"
                           xFract="0.13056311"
                           y3="2.80001"
                           yFract="0.62428876"
                           z3="5.52919"
                           zFract="0.24943258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5997"
                           xFract="0.6319348"
                           y3="0.57618"
                           yFract="0.12846479"
                           z3="5.46111"
                           zFract="0.24613984"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87456"
                           xFract="0.63204073"
                           y3="2.79441"
                           yFract="0.62304019"
                           z3="5.67415"
                           zFract="0.24880127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1233"
                           xFract="0.28240865"
                           y3="1.15329"
                           yFract="0.25713693"
                           z3="7.50538"
                           zFract="0.34582266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4093"
                           xFract="0.28089215"
                           y3="3.40552"
                           yFract="0.75929295"
                           z3="7.71368"
                           zFract="0.34817168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67919"
                           xFract="0.77675304"
                           y3="1.15134"
                           yFract="0.25670216"
                           z3="7.62782"
                           zFract="0.34422387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97745"
                           xFract="0.782609"
                           y3="3.35853"
                           yFract="0.74881609"
                           z3="8.04377"
                           zFract="0.35640334"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.61536"
                           xFract="0.37775916"
                           y3="1.1513"
                           yFract="0.25669324"
                           z3="11.3779"
                           zFract="0.52699387"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23938"
                           xFract="0.93600439"
                           y3="4.17404"
                           yFract="0.93064177"
                           z3="8.8375"
                           zFract="0.38882408"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.03315"
                           xFract="0.43254406"
                           y3="-0.35545"
                           yFract="-0.07925095"
                           z3="8.38947"
                           zFract="0.39028704"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24874"
                           xFract="0.43963436"
                           y3="1.69672"
                           yFract="0.3782998"
                           z3="9.98018"
                           zFract="0.45835341"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.88163"
                           xFract="0.93675598"
                           y3="1.8038"
                           yFract="0.4021743"
                           z3="8.67418"
                           zFract="0.38899998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01968"
                           xFract="0.13484009"
                           y3="0.56089"
                           yFract="0.12505574"
                           z3="5.26807"
                           zFract="0.2445083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28539"
                           xFract="0.13018504"
                           y3="2.80606"
                           yFract="0.62563766"
                           z3="5.53401"
                           zFract="0.24964535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59706"
                           xFract="0.63208412"
                           y3="0.57024"
                           yFract="0.12714041"
                           z3="5.46924"
                           zFract="0.2465407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87186"
                           xFract="0.63090457"
                           y3="2.79994"
                           yFract="0.62427315"
                           z3="5.68034"
                           zFract="0.24909169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12543"
                           xFract="0.28294039"
                           y3="1.15221"
                           yFract="0.25689614"
                           z3="7.50252"
                           zFract="0.34568347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41129"
                           xFract="0.28098478"
                           y3="3.40815"
                           yFract="0.75987933"
                           z3="7.72747"
                           zFract="0.34881174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67901"
                           xFract="0.77600855"
                           y3="1.15773"
                           yFract="0.25812687"
                           z3="7.6401"
                           zFract="0.34479271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97509"
                           xFract="0.78128645"
                           y3="3.36633"
                           yFract="0.75055517"
                           z3="8.03831"
                           zFract="0.35613969"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.60659"
                           xFract="0.37602257"
                           y3="1.15167"
                           yFract="0.25677574"
                           z3="11.42783"
                           zFract="0.52937274"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23727"
                           xFract="0.93641055"
                           y3="4.16671"
                           yFract="0.92900747"
                           z3="8.85267"
                           zFract="0.38955767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.04136"
                           xFract="0.43373035"
                           y3="-0.35184"
                           yFract="-0.07844606"
                           z3="8.39912"
                           zFract="0.39071231"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24999"
                           xFract="0.44016146"
                           y3="1.69415"
                           yFract="0.37772679"
                           z3="10.02117"
                           zFract="0.46028676"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.89489"
                           xFract="0.93916404"
                           y3="1.8052"
                           yFract="0.40248644"
                           z3="8.6688"
                           zFract="0.38870571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01623"
                           xFract="0.13479283"
                           y3="0.55531"
                           yFract="0.12381163"
                           z3="5.27652"
                           zFract="0.24492598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.28733"
                           xFract="0.12969825"
                           y3="2.81382"
                           yFract="0.62736783"
                           z3="5.54018"
                           zFract="0.24991771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59367"
                           xFract="0.63227392"
                           y3="0.56263"
                           yFract="0.12544369"
                           z3="5.47966"
                           zFract="0.24705449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86839"
                           xFract="0.62944628"
                           y3="2.80703"
                           yFract="0.62585393"
                           z3="5.68827"
                           zFract="0.24946375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12817"
                           xFract="0.28362448"
                           y3="1.15082"
                           yFract="0.25658622"
                           z3="7.49885"
                           zFract="0.34550485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41383"
                           xFract="0.28110155"
                           y3="3.41152"
                           yFract="0.76063071"
                           z3="7.74515"
                           zFract="0.34963239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.67879"
                           xFract="0.77505642"
                           y3="1.16592"
                           yFract="0.25995291"
                           z3="7.65584"
                           zFract="0.3455218"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97207"
                           xFract="0.77959087"
                           y3="3.37634"
                           yFract="0.75278699"
                           z3="8.03132"
                           zFract="0.35580211"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.59535"
                           xFract="0.37379735"
                           y3="1.15214"
                           yFract="0.25688053"
                           z3="11.49184"
                           zFract="0.53242243"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23455"
                           xFract="0.93692868"
                           y3="4.15731"
                           yFract="0.92691165"
                           z3="8.87212"
                           zFract="0.39049828"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05188"
                           xFract="0.43524996"
                           y3="-0.34721"
                           yFract="-0.07741376"
                           z3="8.41149"
                           zFract="0.39125746"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25161"
                           xFract="0.44084115"
                           y3="1.69085"
                           yFract="0.37699103"
                           z3="10.07371"
                           zFract="0.46276483"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.91189"
                           xFract="0.94225183"
                           y3="1.80699"
                           yFract="0.40288554"
                           z3="8.6619"
                           zFract="0.38832834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01304"
                           xFract="0.13403062"
                           y3="0.55662"
                           yFract="0.1241037"
                           z3="5.28464"
                           zFract="0.24531586"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29053"
                           xFract="0.13006035"
                           y3="2.81613"
                           yFract="0.62788287"
                           z3="5.5414"
                           zFract="0.24996214"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59018"
                           xFract="0.63225225"
                           y3="0.55675"
                           yFract="0.12413269"
                           z3="5.49394"
                           zFract="0.24774768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86772"
                           xFract="0.62894469"
                           y3="2.81038"
                           yFract="0.62660085"
                           z3="5.69241"
                           zFract="0.24965529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12845"
                           xFract="0.28315996"
                           y3="1.15549"
                           yFract="0.25762744"
                           z3="7.50605"
                           zFract="0.34583572"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40825"
                           xFract="0.27982398"
                           y3="3.41331"
                           yFract="0.76102981"
                           z3="7.75743"
                           zFract="0.3502245"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.6851"
                           xFract="0.77603755"
                           y3="1.16807"
                           yFract="0.26043227"
                           z3="7.67516"
                           zFract="0.34641093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.97792"
                           xFract="0.77917141"
                           y3="3.3903"
                           yFract="0.75589951"
                           z3="8.02697"
                           zFract="0.35555681"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.59481"
                           xFract="0.37284222"
                           y3="1.1598"
                           yFract="0.2585884"
                           z3="11.52576"
                           zFract="0.53401051"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23308"
                           xFract="0.93783729"
                           y3="4.14657"
                           yFract="0.92451707"
                           z3="8.88412"
                           zFract="0.39108625"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05728"
                           xFract="0.43587856"
                           y3="-0.34347"
                           yFract="-0.07657989"
                           z3="8.41865"
                           zFract="0.39157323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24613"
                           xFract="0.44059246"
                           y3="1.68355"
                           yFract="0.37536342"
                           z3="10.13023"
                           zFract="0.46545773"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.92799"
                           xFract="0.94497571"
                           y3="1.81049"
                           yFract="0.4036659"
                           z3="8.6592"
                           zFract="0.38814873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01179"
                           xFract="0.13373232"
                           y3="0.55713"
                           yFract="0.12421741"
                           z3="5.28782"
                           zFract="0.24546855"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29179"
                           xFract="0.13020288"
                           y3="2.81704"
                           yFract="0.62808576"
                           z3="5.54188"
                           zFract="0.24997962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.5888"
                           xFract="0.6322409"
                           y3="0.55445"
                           yFract="0.12361988"
                           z3="5.49954"
                           zFract="0.24801954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86745"
                           xFract="0.62874589"
                           y3="2.8117"
                           yFract="0.62689516"
                           z3="5.69404"
                           zFract="0.24973072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12855"
                           xFract="0.28297604"
                           y3="1.15732"
                           yFract="0.25803546"
                           z3="7.50887"
                           zFract="0.34596534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.40606"
                           xFract="0.27932173"
                           y3="3.41402"
                           yFract="0.76118811"
                           z3="7.76225"
                           zFract="0.35045689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.68758"
                           xFract="0.77642371"
                           y3="1.16891"
                           yFract="0.26061956"
                           z3="7.68273"
                           zFract="0.3467593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98022"
                           xFract="0.77900856"
                           y3="3.39577"
                           yFract="0.7571191"
                           z3="8.02526"
                           zFract="0.35546042"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5946"
                           xFract="0.37246732"
                           y3="1.16281"
                           yFract="0.25925951"
                           z3="11.53907"
                           zFract="0.53463365"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2325"
                           xFract="0.93819273"
                           y3="4.14236"
                           yFract="0.92357841"
                           z3="8.88883"
                           zFract="0.39131703"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0594"
                           xFract="0.43612627"
                           y3="-0.34201"
                           yFract="-0.07625437"
                           z3="8.42146"
                           zFract="0.39169716"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24398"
                           xFract="0.44049556"
                           y3="1.68068"
                           yFract="0.37472353"
                           z3="10.1524"
                           zFract="0.46651404"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.9343"
                           xFract="0.94604346"
                           y3="1.81186"
                           yFract="0.40397135"
                           z3="8.65814"
                           zFract="0.38807825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00867"
                           xFract="0.1324883"
                           y3="0.5629"
                           yFract="0.12550389"
                           z3="5.29446"
                           zFract="0.24578099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29548"
                           xFract="0.13112284"
                           y3="2.81518"
                           yFract="0.62767105"
                           z3="5.54046"
                           zFract="0.24990512"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58689"
                           xFract="0.63210265"
                           y3="0.55237"
                           yFract="0.12315613"
                           z3="5.51368"
                           zFract="0.24869522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86741"
                           xFract="0.62880813"
                           y3="2.81107"
                           yFract="0.62675469"
                           z3="5.69701"
                           zFract="0.24987192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.12988"
                           xFract="0.28248017"
                           y3="1.1641"
                           yFract="0.25954712"
                           z3="7.52101"
                           zFract="0.34652257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4013"
                           xFract="0.27831597"
                           y3="3.41479"
                           yFract="0.76135979"
                           z3="7.77069"
                           zFract="0.35086728"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.69538"
                           xFract="0.77787392"
                           y3="1.16943"
                           yFract="0.2607355"
                           z3="7.70213"
                           zFract="0.34765062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98719"
                           xFract="0.77900222"
                           y3="3.40796"
                           yFract="0.75983697"
                           z3="8.02265"
                           zFract="0.35529688"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.58861"
                           xFract="0.37100053"
                           y3="1.16559"
                           yFract="0.25987933"
                           z3="11.58388"
                           zFract="0.53675907"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23252"
                           xFract="0.93920282"
                           y3="4.1333"
                           yFract="0.9215584"
                           z3="8.89963"
                           zFract="0.39184132"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06187"
                           xFract="0.4362706"
                           y3="-0.33901"
                           yFract="-0.07558549"
                           z3="8.42573"
                           zFract="0.39188635"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24559"
                           xFract="0.44090899"
                           y3="1.67976"
                           yFract="0.37451841"
                           z3="10.19163"
                           zFract="0.46836061"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.9490"
                           xFract="0.94807131"
                           y3="1.81919"
                           yFract="0.40560565"
                           z3="8.65963"
                           zFract="0.38809385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00607"
                           xFract="0.13144921"
                           y3="0.56773"
                           yFract="0.12658078"
                           z3="5.30001"
                           zFract="0.2460421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29857"
                           xFract="0.13189237"
                           y3="2.81363"
                           yFract="0.62732547"
                           z3="5.53927"
                           zFract="0.24984269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58529"
                           xFract="0.63198546"
                           y3="0.55064"
                           yFract="0.12277041"
                           z3="5.52552"
                           zFract="0.24926098"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86737"
                           xFract="0.62885926"
                           y3="2.81054"
                           yFract="0.62663652"
                           z3="5.6995"
                           zFract="0.24999032"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1310"
                           xFract="0.28206698"
                           y3="1.16977"
                           yFract="0.2608113"
                           z3="7.53118"
                           zFract="0.34698938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.39731"
                           xFract="0.2774735"
                           y3="3.41543"
                           yFract="0.76150248"
                           z3="7.77776"
                           zFract="0.35121107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70191"
                           xFract="0.77908972"
                           y3="1.16985"
                           yFract="0.26082914"
                           z3="7.71836"
                           zFract="0.34839632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99303"
                           xFract="0.77899731"
                           y3="3.41817"
                           yFract="0.76211339"
                           z3="8.02047"
                           zFract="0.35516019"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.58359"
                           xFract="0.36977235"
                           y3="1.16791"
                           yFract="0.2603966"
                           z3="11.6214"
                           zFract="0.53853873"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23254"
                           xFract="0.94004854"
                           y3="4.12572"
                           yFract="0.91986836"
                           z3="8.90868"
                           zFract="0.39228062"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06394"
                           xFract="0.43639092"
                           y3="-0.33649"
                           yFract="-0.07502363"
                           z3="8.42931"
                           zFract="0.39204497"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24694"
                           xFract="0.4412555"
                           y3="1.67899"
                           yFract="0.37434673"
                           z3="10.22448"
                           zFract="0.46990686"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96131"
                           xFract="0.94977038"
                           y3="1.82532"
                           yFract="0.40697239"
                           z3="8.66088"
                           zFract="0.38810703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00613"
                           xFract="0.13109209"
                           y3="0.57105"
                           yFract="0.12732101"
                           z3="5.29971"
                           zFract="0.24602224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.29993"
                           xFract="0.13252736"
                           y3="2.81028"
                           yFract="0.62657855"
                           z3="5.53739"
                           zFract="0.24975572"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58724"
                           xFract="0.63190043"
                           y3="0.5548"
                           yFract="0.12369792"
                           z3="5.52658"
                           zFract="0.24929838"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86723"
                           xFract="0.62919537"
                           y3="2.80727"
                           yFract="0.62590745"
                           z3="5.70121"
                           zFract="0.25007682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.13647"
                           xFract="0.28301342"
                           y3="1.17077"
                           yFract="0.26103426"
                           z3="7.5378"
                           zFract="0.34728406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4050"
                           xFract="0.27901573"
                           y3="3.41493"
                           yFract="0.761391"
                           z3="7.77553"
                           zFract="0.35108458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70324"
                           xFract="0.77910473"
                           y3="1.17203"
                           yFract="0.26131519"
                           z3="7.72271"
                           zFract="0.34859394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98957"
                           xFract="0.77859828"
                           y3="3.41574"
                           yFract="0.7615716"
                           z3="8.02111"
                           zFract="0.35520441"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.58074"
                           xFract="0.36917139"
                           y3="1.16836"
                           yFract="0.26049693"
                           z3="11.63823"
                           zFract="0.53933973"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23544"
                           xFract="0.94038263"
                           y3="4.12776"
                           yFract="0.9203232"
                           z3="8.91514"
                           zFract="0.39257344"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06224"
                           xFract="0.43609669"
                           y3="-0.3368"
                           yFract="-0.07509275"
                           z3="8.42746"
                           zFract="0.39196316"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24941"
                           xFract="0.44154755"
                           y3="1.68066"
                           yFract="0.37471907"
                           z3="10.23489"
                           zFract="0.47038777"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96212"
                           xFract="0.94891187"
                           y3="1.83446"
                           yFract="0.40901024"
                           z3="8.66902"
                           zFract="0.38847322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0062"
                           xFract="0.13072246"
                           y3="0.5745"
                           yFract="0.12809022"
                           z3="5.2994"
                           zFract="0.24600166"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30134"
                           xFract="0.13318756"
                           y3="2.80679"
                           yFract="0.62580042"
                           z3="5.53544"
                           zFract="0.24966554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.58926"
                           xFract="0.63181006"
                           y3="0.55913"
                           yFract="0.12466333"
                           z3="5.52768"
                           zFract="0.24933719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86709"
                           xFract="0.62954702"
                           y3="2.80386"
                           yFract="0.62514715"
                           z3="5.7030"
                           zFract="0.25016731"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14217"
                           xFract="0.28399989"
                           y3="1.17181"
                           yFract="0.26126614"
                           z3="7.54469"
                           zFract="0.34759073"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4130"
                           xFract="0.28062012"
                           y3="3.41441"
                           yFract="0.76127506"
                           z3="7.77321"
                           zFract="0.35095297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70463"
                           xFract="0.77912134"
                           y3="1.1743"
                           yFract="0.26182131"
                           z3="7.72723"
                           zFract="0.34879925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98597"
                           xFract="0.77818217"
                           y3="3.41322"
                           yFract="0.76100974"
                           z3="8.02179"
                           zFract="0.35525107"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57776"
                           xFract="0.36854418"
                           y3="1.16882"
                           yFract="0.26059949"
                           z3="11.65576"
                           zFract="0.54017409"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.23847"
                           xFract="0.94073074"
                           y3="4.1299"
                           yFract="0.92080034"
                           z3="8.92188"
                           zFract="0.39287891"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06047"
                           xFract="0.43579004"
                           y3="-0.33712"
                           yFract="-0.0751641"
                           z3="8.42553"
                           zFract="0.3918778"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25199"
                           xFract="0.44185309"
                           y3="1.6824"
                           yFract="0.37510702"
                           z3="10.24573"
                           zFract="0.47088852"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96297"
                           xFract="0.94801889"
                           y3="1.84398"
                           yFract="0.41113281"
                           z3="8.6775"
                           zFract="0.3888547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00773"
                           xFract="0.130835"
                           y3="0.57615"
                           yFract="0.1284581"
                           z3="5.29917"
                           zFract="0.24598364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30184"
                           xFract="0.13350524"
                           y3="2.8048"
                           yFract="0.62535674"
                           z3="5.53458"
                           zFract="0.24962687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59186"
                           xFract="0.63197952"
                           y3="0.56213"
                           yFract="0.12533221"
                           z3="5.52689"
                           zFract="0.24928743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86794"
                           xFract="0.62992237"
                           y3="2.80196"
                           yFract="0.62472353"
                           z3="5.70372"
                           zFract="0.25020198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14661"
                           xFract="0.28462838"
                           y3="1.17388"
                           yFract="0.26172767"
                           z3="7.55092"
                           zFract="0.34786821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.41795"
                           xFract="0.28146937"
                           y3="3.41538"
                           yFract="0.76149133"
                           z3="7.7688"
                           zFract="0.35072914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70688"
                           xFract="0.77960076"
                           y3="1.1739"
                           yFract="0.26173213"
                           z3="7.73123"
                           zFract="0.34898203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98718"
                           xFract="0.77861156"
                           y3="3.41146"
                           yFract="0.76061733"
                           z3="8.02437"
                           zFract="0.35537216"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57935"
                           xFract="0.36845508"
                           y3="1.17239"
                           yFract="0.26139546"
                           z3="11.66163"
                           zFract="0.54044031"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24223"
                           xFract="0.94107561"
                           y3="4.13334"
                           yFract="0.92156732"
                           z3="8.92511"
                           zFract="0.39301461"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05808"
                           xFract="0.43535797"
                           y3="-0.33739"
                           yFract="-0.0752243"
                           z3="8.42388"
                           zFract="0.39180736"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25059"
                           xFract="0.44169239"
                           y3="1.68141"
                           yFract="0.37488629"
                           z3="10.26359"
                           zFract="0.47173631"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96223"
                           xFract="0.94690625"
                           y3="1.85271"
                           yFract="0.41307925"
                           z3="8.68816"
                           zFract="0.38934487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.00867"
                           xFract="0.13090455"
                           y3="0.57716"
                           yFract="0.12868329"
                           z3="5.29903"
                           zFract="0.24597264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30215"
                           xFract="0.13370067"
                           y3="2.80358"
                           yFract="0.62508472"
                           z3="5.53405"
                           zFract="0.24960302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59345"
                           xFract="0.63208256"
                           y3="0.56397"
                           yFract="0.12574246"
                           z3="5.52641"
                           zFract="0.24925713"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.86847"
                           xFract="0.63015367"
                           y3="2.8008"
                           yFract="0.6244649"
                           z3="5.70416"
                           zFract="0.25022313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14934"
                           xFract="0.28501512"
                           y3="1.17515"
                           yFract="0.26201083"
                           z3="7.55474"
                           zFract="0.34803832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42099"
                           xFract="0.28199045"
                           y3="3.41598"
                           yFract="0.76162511"
                           z3="7.7661"
                           zFract="0.35059206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.70825"
                           xFract="0.77989228"
                           y3="1.17366"
                           yFract="0.26167862"
                           z3="7.73369"
                           zFract="0.34909446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.98793"
                           xFract="0.77887651"
                           y3="3.41038"
                           yFract="0.76037653"
                           z3="8.02596"
                           zFract="0.35544677"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.58032"
                           xFract="0.36839938"
                           y3="1.17458"
                           yFract="0.26188374"
                           z3="11.66524"
                           zFract="0.54060407"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24453"
                           xFract="0.94128592"
                           y3="4.13545"
                           yFract="0.92203776"
                           z3="8.9271"
                           zFract="0.39309827"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05662"
                           xFract="0.43509348"
                           y3="-0.33755"
                           yFract="-0.07525997"
                           z3="8.42287"
                           zFract="0.39176421"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.24974"
                           xFract="0.4415958"
                           y3="1.6808"
                           yFract="0.37475029"
                           z3="10.27453"
                           zFract="0.4722556"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96177"
                           xFract="0.94622314"
                           y3="1.85806"
                           yFract="0.41427208"
                           z3="8.69469"
                           zFract="0.38964515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01167"
                           xFract="0.13157672"
                           y3="0.57633"
                           yFract="0.12849823"
                           z3="5.29981"
                           zFract="0.24600215"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3018"
                           xFract="0.13358191"
                           y3="2.80404"
                           yFract="0.62518729"
                           z3="5.53471"
                           zFract="0.24963438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.59597"
                           xFract="0.63254421"
                           y3="0.5642"
                           yFract="0.12579374"
                           z3="5.5255"
                           zFract="0.24920657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87076"
                           xFract="0.63052642"
                           y3="2.80143"
                           yFract="0.62460536"
                           z3="5.70373"
                           zFract="0.2501952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15074"
                           xFract="0.28489595"
                           y3="1.17866"
                           yFract="0.26279341"
                           z3="7.55969"
                           zFract="0.34826181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42091"
                           xFract="0.28167179"
                           y3="3.41871"
                           yFract="0.76223379"
                           z3="7.76037"
                           zFract="0.35031757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.71233"
                           xFract="0.78094539"
                           y3="1.17128"
                           yFract="0.26114797"
                           z3="7.73722"
                           zFract="0.3492531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="5.99475"
                           xFract="0.78004064"
                           y3="3.41177"
                           yFract="0.76068645"
                           z3="8.03026"
                           zFract="0.35562751"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57906"
                           xFract="0.36803251"
                           y3="1.17569"
                           yFract="0.26213123"
                           z3="11.67566"
                           zFract="0.54109715"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.24873"
                           xFract="0.9417003"
                           y3="4.13903"
                           yFract="0.92283596"
                           z3="8.92625"
                           zFract="0.3930401"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05479"
                           xFract="0.43472747"
                           y3="-0.33744"
                           yFract="-0.07523545"
                           z3="8.42206"
                           zFract="0.39173112"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25174"
                           xFract="0.4417881"
                           y3="1.68255"
                           yFract="0.37514046"
                           z3="10.28509"
                           zFract="0.4727448"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96057"
                           xFract="0.9453803"
                           y3="1.86356"
                           yFract="0.41549836"
                           z3="8.70607"
                           zFract="0.39017599"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.01821"
                           xFract="0.13304212"
                           y3="0.57452"
                           yFract="0.12809468"
                           z3="5.30152"
                           zFract="0.24606693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30106"
                           xFract="0.13332668"
                           y3="2.80505"
                           yFract="0.62541248"
                           z3="5.53613"
                           zFract="0.24970178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60149"
                           xFract="0.63355696"
                           y3="0.56469"
                           yFract="0.12590299"
                           z3="5.52351"
                           zFract="0.249096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87577"
                           xFract="0.63134284"
                           y3="2.8028"
                           yFract="0.62491082"
                           z3="5.7028"
                           zFract="0.25013461"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15381"
                           xFract="0.28464095"
                           y3="1.1863"
                           yFract="0.26449683"
                           z3="7.57047"
                           zFract="0.34874846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42074"
                           xFract="0.28097588"
                           y3="3.42468"
                           yFract="0.76356485"
                           z3="7.74787"
                           zFract="0.34971872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72124"
                           xFract="0.78324547"
                           y3="1.16608"
                           yFract="0.25998858"
                           z3="7.74493"
                           zFract="0.3495996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00964"
                           xFract="0.78258501"
                           y3="3.41478"
                           yFract="0.76135756"
                           z3="8.03964"
                           zFract="0.35602179"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57631"
                           xFract="0.36723208"
                           y3="1.17811"
                           yFract="0.26267079"
                           z3="11.6984"
                           zFract="0.54217322"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2579"
                           xFract="0.94260573"
                           y3="4.14684"
                           yFract="0.92457727"
                           z3="8.92441"
                           zFract="0.39291384"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05081"
                           xFract="0.43393247"
                           y3="-0.33721"
                           yFract="-0.07518416"
                           z3="8.42028"
                           zFract="0.39165829"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25612"
                           xFract="0.44220841"
                           y3="1.68639"
                           yFract="0.37599663"
                           z3="10.30813"
                           zFract="0.47381208"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.95796"
                           xFract="0.94354074"
                           y3="1.87558"
                           yFract="0.41817833"
                           z3="8.7309"
                           zFract="0.39133417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02245"
                           xFract="0.13408285"
                           y3="0.57253"
                           yFract="0.12765099"
                           z3="5.30374"
                           zFract="0.24616269"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30151"
                           xFract="0.13325708"
                           y3="2.80646"
                           yFract="0.62572685"
                           z3="5.53694"
                           zFract="0.24973632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60357"
                           xFract="0.63403905"
                           y3="0.56397"
                           yFract="0.12574246"
                           z3="5.52676"
                           zFract="0.24924443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.87948"
                           xFract="0.63192016"
                           y3="2.80406"
                           yFract="0.62519175"
                           z3="5.7032"
                           zFract="0.25014066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15212"
                           xFract="0.2840399"
                           y3="1.18877"
                           yFract="0.26504753"
                           z3="7.57459"
                           zFract="0.34894347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.42529"
                           xFract="0.28161785"
                           y3="3.42682"
                           yFract="0.76404199"
                           z3="7.74205"
                           zFract="0.3494276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.72746"
                           xFract="0.78366166"
                           y3="1.17316"
                           yFract="0.26156714"
                           z3="7.74601"
                           zFract="0.34962075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00956"
                           xFract="0.7820842"
                           y3="3.41915"
                           yFract="0.76233189"
                           z3="8.04393"
                           zFract="0.35621699"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57441"
                           xFract="0.36679368"
                           y3="1.17875"
                           yFract="0.26281348"
                           z3="11.71076"
                           zFract="0.5427604"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.26387"
                           xFract="0.94341339"
                           y3="4.14996"
                           yFract="0.9252729"
                           z3="8.92435"
                           zFract="0.39288857"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05246"
                           xFract="0.43422925"
                           y3="-0.33701"
                           yFract="-0.07513957"
                           z3="8.41785"
                           zFract="0.39153863"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.25969"
                           xFract="0.44255541"
                           y3="1.68948"
                           yFract="0.37668557"
                           z3="10.31885"
                           zFract="0.47430206"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.95755"
                           xFract="0.94337374"
                           y3="1.87637"
                           yFract="0.41835447"
                           z3="8.74127"
                           zFract="0.39182297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.02775"
                           xFract="0.13538403"
                           y3="0.57004"
                           yFract="0.12709582"
                           z3="5.30652"
                           zFract="0.24628263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30207"
                           xFract="0.13317098"
                           y3="2.80821"
                           yFract="0.62611703"
                           z3="5.53795"
                           zFract="0.2497794"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60618"
                           xFract="0.63464471"
                           y3="0.56306"
                           yFract="0.12553956"
                           z3="5.53081"
                           zFract="0.24942938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88411"
                           xFract="0.63264201"
                           y3="2.80562"
                           yFract="0.62553956"
                           z3="5.7037"
                           zFract="0.25014827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1500"
                           xFract="0.28328797"
                           y3="1.19185"
                           yFract="0.26573425"
                           z3="7.57974"
                           zFract="0.34918726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43097"
                           xFract="0.28241942"
                           y3="3.42949"
                           yFract="0.76463729"
                           z3="7.73477"
                           zFract="0.34906351"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73523"
                           xFract="0.78418092"
                           y3="1.18201"
                           yFract="0.26354033"
                           z3="7.74737"
                           zFract="0.34964767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.00945"
                           xFract="0.78145653"
                           y3="3.42461"
                           yFract="0.76354925"
                           z3="8.04929"
                           zFract="0.35646091"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57204"
                           xFract="0.36624664"
                           y3="1.17955"
                           yFract="0.26299185"
                           z3="11.72621"
                           zFract="0.54349437"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27133"
                           xFract="0.9444236"
                           y3="4.15385"
                           yFract="0.92614021"
                           z3="8.92427"
                           zFract="0.39285678"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05453"
                           xFract="0.43460057"
                           y3="-0.33675"
                           yFract="-0.0750816"
                           z3="8.41482"
                           zFract="0.39138935"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26416"
                           xFract="0.44298978"
                           y3="1.69335"
                           yFract="0.37754843"
                           z3="10.33225"
                           zFract="0.4749145"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.95703"
                           xFract="0.94316437"
                           y3="1.87735"
                           yFract="0.41857297"
                           z3="8.75423"
                           zFract="0.3924339"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03104"
                           xFract="0.1360945"
                           y3="0.56937"
                           yFract="0.12694644"
                           z3="5.30765"
                           zFract="0.24632753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30368"
                           xFract="0.13344004"
                           y3="2.80859"
                           yFract="0.62620175"
                           z3="5.53855"
                           zFract="0.24980241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60822"
                           xFract="0.63494914"
                           y3="0.56387"
                           yFract="0.12572016"
                           z3="5.53603"
                           zFract="0.24966826"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.8880"
                           xFract="0.63341294"
                           y3="2.80545"
                           yFract="0.62550166"
                           z3="5.70333"
                           zFract="0.25011988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14945"
                           xFract="0.28278515"
                           y3="1.19542"
                           yFract="0.26653022"
                           z3="7.58262"
                           zFract="0.34931868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43409"
                           xFract="0.28284047"
                           y3="3.43113"
                           yFract="0.76500294"
                           z3="7.73109"
                           zFract="0.34887825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73911"
                           xFract="0.78398701"
                           y3="1.19051"
                           yFract="0.26543548"
                           z3="7.74736"
                           zFract="0.34962181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01014"
                           xFract="0.78116901"
                           y3="3.4284"
                           yFract="0.76439426"
                           z3="8.05341"
                           zFract="0.35664685"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57352"
                           xFract="0.36619069"
                           y3="1.18263"
                           yFract="0.26367856"
                           z3="11.73115"
                           zFract="0.54371787"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27695"
                           xFract="0.945238"
                           y3="4.1563"
                           yFract="0.92668647"
                           z3="8.92298"
                           zFract="0.39277565"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05719"
                           xFract="0.43496822"
                           y3="-0.33543"
                           yFract="-0.0747873"
                           z3="8.41376"
                           zFract="0.3913295"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26464"
                           xFract="0.44299039"
                           y3="1.69418"
                           yFract="0.37773348"
                           z3="10.34937"
                           zFract="0.47571893"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.95803"
                           xFract="0.94336325"
                           y3="1.8773"
                           yFract="0.41856182"
                           z3="8.76154"
                           zFract="0.39277576"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03169"
                           xFract="0.1362346"
                           y3="0.56924"
                           yFract="0.12691745"
                           z3="5.30787"
                           zFract="0.24633625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3040"
                           xFract="0.13349302"
                           y3="2.80867"
                           yFract="0.62621959"
                           z3="5.53867"
                           zFract="0.24980701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60862"
                           xFract="0.6350087"
                           y3="0.56403"
                           yFract="0.12575583"
                           z3="5.53707"
                           zFract="0.24971587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.88878"
                           xFract="0.63356707"
                           y3="2.80542"
                           yFract="0.62549497"
                           z3="5.70325"
                           zFract="0.25011391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14934"
                           xFract="0.28268503"
                           y3="1.19613"
                           yFract="0.26668852"
                           z3="7.58319"
                           zFract="0.34934469"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4347"
                           xFract="0.28292286"
                           y3="3.43145"
                           yFract="0.76507429"
                           z3="7.73037"
                           zFract="0.34884201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.73988"
                           xFract="0.78394929"
                           y3="1.19219"
                           yFract="0.26581006"
                           z3="7.74735"
                           zFract="0.34961631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01028"
                           xFract="0.78111166"
                           y3="3.42916"
                           yFract="0.76456371"
                           z3="8.05422"
                           zFract="0.35668336"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57381"
                           xFract="0.3661779"
                           y3="1.18325"
                           yFract="0.2638168"
                           z3="11.73213"
                           zFract="0.54376221"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.27807"
                           xFract="0.94540122"
                           y3="4.15678"
                           yFract="0.92679349"
                           z3="8.92272"
                           zFract="0.39275935"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.05772"
                           xFract="0.43504181"
                           y3="-0.33517"
                           yFract="-0.07472933"
                           z3="8.41356"
                           zFract="0.3913181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26473"
                           xFract="0.44298891"
                           y3="1.69435"
                           yFract="0.37777139"
                           z3="10.35277"
                           zFract="0.4758787"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.95822"
                           xFract="0.94340109"
                           y3="1.87729"
                           yFract="0.41855959"
                           z3="8.76299"
                           zFract="0.39284359"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03328"
                           xFract="0.13645648"
                           y3="0.57001"
                           yFract="0.12708913"
                           z3="5.30741"
                           zFract="0.24630869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30644"
                           xFract="0.13402805"
                           y3="2.8081"
                           yFract="0.6260925"
                           z3="5.53882"
                           zFract="0.249808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61042"
                           xFract="0.63514901"
                           y3="0.5659"
                           yFract="0.12617277"
                           z3="5.54202"
                           zFract="0.24994095"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89206"
                           xFract="0.63432003"
                           y3="2.80435"
                           yFract="0.6252564"
                           z3="5.70202"
                           zFract="0.25004824"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15066"
                           xFract="0.28252263"
                           y3="1.19989"
                           yFract="0.26752684"
                           z3="7.58455"
                           zFract="0.34939872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43506"
                           xFract="0.28279477"
                           y3="3.43323"
                           yFract="0.76547116"
                           z3="7.72963"
                           zFract="0.34880311"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74065"
                           xFract="0.78347398"
                           y3="1.19781"
                           yFract="0.26706309"
                           z3="7.74685"
                           zFract="0.34958113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.01328"
                           xFract="0.78145398"
                           y3="3.4313"
                           yFract="0.76504085"
                           z3="8.05744"
                           zFract="0.35682295"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57282"
                           xFract="0.36589099"
                           y3="1.18411"
                           yFract="0.26400854"
                           z3="11.74014"
                           zFract="0.54414129"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.28206"
                           xFract="0.94596048"
                           y3="4.15869"
                           yFract="0.92721934"
                           z3="8.92007"
                           zFract="0.3926197"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06004"
                           xFract="0.43521379"
                           y3="-0.33268"
                           yFract="-0.07417416"
                           z3="8.41442"
                           zFract="0.3913478"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.26754"
                           xFract="0.44325007"
                           y3="1.69689"
                           yFract="0.3783377"
                           z3="10.36244"
                           zFract="0.47632228"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96032"
                           xFract="0.94376821"
                           y3="1.87764"
                           yFract="0.41863763"
                           z3="8.76611"
                           zFract="0.39298406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03478"
                           xFract="0.13666539"
                           y3="0.57074"
                           yFract="0.12725189"
                           z3="5.30698"
                           zFract="0.24628286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.30873"
                           xFract="0.13453075"
                           y3="2.80756"
                           yFract="0.6259721"
                           z3="5.53896"
                           zFract="0.24980889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61212"
                           xFract="0.6352822"
                           y3="0.56766"
                           yFract="0.12656518"
                           z3="5.54667"
                           zFract="0.25015235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89515"
                           xFract="0.63502959"
                           y3="2.80334"
                           yFract="0.62503121"
                           z3="5.70086"
                           zFract="0.24998631"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1519"
                           xFract="0.28237031"
                           y3="1.20342"
                           yFract="0.26831389"
                           z3="7.58582"
                           zFract="0.34944913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43539"
                           xFract="0.28267309"
                           y3="3.4349"
                           yFract="0.7658435"
                           z3="7.72893"
                           zFract="0.34876636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74137"
                           xFract="0.78302788"
                           y3="1.20308"
                           yFract="0.26823809"
                           z3="7.74638"
                           zFract="0.34954809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0161"
                           xFract="0.78177593"
                           y3="3.43331"
                           yFract="0.76548899"
                           z3="8.06045"
                           zFract="0.35695338"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57189"
                           xFract="0.36562234"
                           y3="1.18491"
                           yFract="0.26418691"
                           z3="11.74767"
                           zFract="0.54449768"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2858"
                           xFract="0.94648473"
                           y3="4.16048"
                           yFract="0.92761844"
                           z3="8.91757"
                           zFract="0.39248805"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06221"
                           xFract="0.43537343"
                           y3="-0.33034"
                           yFract="-0.07365243"
                           z3="8.41523"
                           zFract="0.39137582"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27018"
                           xFract="0.44349613"
                           y3="1.69927"
                           yFract="0.37886835"
                           z3="10.37152"
                           zFract="0.47673881"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96229"
                           xFract="0.94411242"
                           y3="1.87797"
                           yFract="0.41871121"
                           z3="8.76905"
                           zFract="0.39311644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" 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 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03776"
                           xFract="0.13707936"
                           y3="0.5722"
                           yFract="0.12757741"
                           z3="5.30612"
                           zFract="0.24623128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31331"
                           xFract="0.13553392"
                           y3="2.8065"
                           yFract="0.62573577"
                           z3="5.53925"
                           zFract="0.24981112"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6155"
                           xFract="0.63554471"
                           y3="0.57118"
                           yFract="0.12734999"
                           z3="5.55597"
                           zFract="0.25057521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90132"
                           xFract="0.63644455"
                           y3="2.80134"
                           yFract="0.6245853"
                           z3="5.69854"
                           zFract="0.24986246"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15438"
                           xFract="0.28206456"
                           y3="1.21049"
                           yFract="0.26989021"
                           z3="7.58838"
                           zFract="0.34955087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.43605"
                           xFract="0.28243085"
                           y3="3.43823"
                           yFract="0.76658596"
                           z3="7.72754"
                           zFract="0.34869336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74282"
                           xFract="0.7821365"
                           y3="1.21363"
                           yFract="0.27059031"
                           z3="7.74544"
                           zFract="0.34948196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02174"
                           xFract="0.78241873"
                           y3="3.43734"
                           yFract="0.76638752"
                           z3="8.06649"
                           zFract="0.35721516"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.57004"
                           xFract="0.36508477"
                           y3="1.18653"
                           yFract="0.26454811"
                           z3="11.76271"
                           zFract="0.54520944"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.2933"
                           xFract="0.9475382"
                           y3="4.16405"
                           yFract="0.9284144"
                           z3="8.91258"
                           zFract="0.39222517"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.06656"
                           xFract="0.43569353"
                           y3="-0.32565"
                           yFract="-0.07260675"
                           z3="8.41685"
                           zFract="0.39143182"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.27546"
                           xFract="0.44398714"
                           y3="1.70404"
                           yFract="0.37993186"
                           z3="10.38968"
                           zFract="0.47757184"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.96623"
                           xFract="0.94480083"
                           y3="1.87863"
                           yFract="0.41885836"
                           z3="8.77491"
                           zFract="0.39338026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03999"
                           xFract="0.13743163"
                           y3="0.57291"
                           yFract="0.12773571"
                           z3="5.30549"
                           zFract="0.24619395"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.31779"
                           xFract="0.13629675"
                           y3="2.80743"
                           yFract="0.62594312"
                           z3="5.53832"
                           zFract="0.24975279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61753"
                           xFract="0.63589608"
                           y3="0.57155"
                           yFract="0.12743249"
                           z3="5.55803"
                           zFract="0.25066586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9057"
                           xFract="0.63699147"
                           y3="2.80404"
                           yFract="0.62518729"
                           z3="5.69737"
                           zFract="0.24979015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15725"
                           xFract="0.28238396"
                           y3="1.21261"
                           yFract="0.27036289"
                           z3="7.59039"
                           zFract="0.34963382"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44157"
                           xFract="0.28276724"
                           y3="3.44481"
                           yFract="0.76805303"
                           z3="7.72877"
                           zFract="0.34872444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74445"
                           xFract="0.78208513"
                           y3="1.21693"
                           yFract="0.27132607"
                           z3="7.74719"
                           zFract="0.34955426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02431"
                           xFract="0.78266347"
                           y3="3.43961"
                           yFract="0.76689364"
                           z3="8.06988"
                           zFract="0.35736379"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.56758"
                           xFract="0.3645181"
                           y3="1.18735"
                           yFract="0.26473093"
                           z3="11.7767"
                           zFract="0.54587479"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.29881"
                           xFract="0.94794929"
                           y3="4.16994"
                           yFract="0.92972763"
                           z3="8.90911"
                           zFract="0.39203582"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0697"
                           xFract="0.43564864"
                           y3="-0.31978"
                           yFract="-0.07129798"
                           z3="8.41832"
                           zFract="0.39148226"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28119"
                           xFract="0.44452517"
                           y3="1.70917"
                           yFract="0.38107565"
                           z3="10.40516"
                           zFract="0.47827662"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.97025"
                           xFract="0.94523039"
                           y3="1.88176"
                           yFract="0.41955622"
                           z3="8.77603"
                           zFract="0.39341625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04212"
                           xFract="0.1377679"
                           y3="0.57359"
                           yFract="0.12788733"
                           z3="5.30489"
                           zFract="0.24615838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32207"
                           xFract="0.13702535"
                           y3="2.80832"
                           yFract="0.62614155"
                           z3="5.53743"
                           zFract="0.24969699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61946"
                           xFract="0.63623144"
                           y3="0.57189"
                           yFract="0.12750829"
                           z3="5.56001"
                           zFract="0.25075308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90988"
                           xFract="0.63751415"
                           y3="2.80661"
                           yFract="0.62576029"
                           z3="5.69625"
                           zFract="0.24972099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15998"
                           xFract="0.28268629"
                           y3="1.21464"
                           yFract="0.2708155"
                           z3="7.59231"
                           zFract="0.34971308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44685"
                           xFract="0.28308944"
                           y3="3.4511"
                           yFract="0.76945544"
                           z3="7.72994"
                           zFract="0.34875386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74601"
                           xFract="0.78203687"
                           y3="1.22008"
                           yFract="0.2720284"
                           z3="7.74886"
                           zFract="0.34962324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02677"
                           xFract="0.78289917"
                           y3="3.44177"
                           yFract="0.76737523"
                           z3="8.07312"
                           zFract="0.35750585"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.56524"
                           xFract="0.36397798"
                           y3="1.18814"
                           yFract="0.26490707"
                           z3="11.79006"
                           zFract="0.54651014"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30408"
                           xFract="0.94834396"
                           y3="4.17556"
                           yFract="0.93098066"
                           z3="8.90578"
                           zFract="0.39185422"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07269"
                           xFract="0.43560475"
                           y3="-0.31418"
                           yFract="-0.07004941"
                           z3="8.41972"
                           zFract="0.39153029"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28668"
                           xFract="0.44504234"
                           y3="1.71407"
                           yFract="0.38216815"
                           z3="10.41995"
                           zFract="0.47894993"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.9741"
                           xFract="0.94564263"
                           y3="1.88475"
                           yFract="0.42022287"
                           z3="8.7771"
                           zFract="0.39345059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04395"
                           xFract="0.13798731"
                           y3="0.5748"
                           yFract="0.12815711"
                           z3="5.30508"
                           zFract="0.24616004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32573"
                           xFract="0.13752747"
                           y3="2.81017"
                           yFract="0.62655403"
                           z3="5.5375"
                           zFract="0.24968664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62121"
                           xFract="0.63663862"
                           y3="0.57127"
                           yFract="0.12737006"
                           z3="5.55748"
                           zFract="0.25062978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91237"
                           xFract="0.63756462"
                           y3="2.81049"
                           yFract="0.62662537"
                           z3="5.69703"
                           zFract="0.2497441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1636"
                           xFract="0.28315291"
                           y3="1.21674"
                           yFract="0.27128371"
                           z3="7.59284"
                           zFract="0.34972411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45354"
                           xFract="0.28383527"
                           y3="3.45603"
                           yFract="0.77055463"
                           z3="7.73077"
                           zFract="0.34876546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74832"
                           xFract="0.78234908"
                           y3="1.22129"
                           yFract="0.27229818"
                           z3="7.75094"
                           zFract="0.34971262"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02892"
                           xFract="0.78314823"
                           y3="3.44327"
                           yFract="0.76770967"
                           z3="8.07392"
                           zFract="0.35753486"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.56616"
                           xFract="0.36383376"
                           y3="1.19104"
                           yFract="0.26555365"
                           z3="11.79633"
                           zFract="0.54679827"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3076"
                           xFract="0.94833034"
                           y3="4.18181"
                           yFract="0.93237416"
                           z3="8.90492"
                           zFract="0.39179308"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07567"
                           xFract="0.43553671"
                           y3="-0.30838"
                           yFract="-0.06875624"
                           z3="8.42249"
                           zFract="0.39164261"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.2893"
                           xFract="0.44522567"
                           y3="1.71698"
                           yFract="0.38281696"
                           z3="10.44052"
                           zFract="0.47990738"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.97784"
                           xFract="0.94586479"
                           y3="1.88926"
                           yFract="0.42122842"
                           z3="8.77602"
                           zFract="0.39338135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04434"
                           xFract="0.13803272"
                           y3="0.57507"
                           yFract="0.12821731"
                           z3="5.30512"
                           zFract="0.24616035"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32653"
                           xFract="0.13763771"
                           y3="2.81057"
                           yFract="0.62664321"
                           z3="5.53751"
                           zFract="0.24968414"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62159"
                           xFract="0.63672764"
                           y3="0.57113"
                           yFract="0.12733884"
                           z3="5.55693"
                           zFract="0.25060298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91291"
                           xFract="0.63757572"
                           y3="2.81133"
                           yFract="0.62681266"
                           z3="5.6972"
                           zFract="0.24974915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16439"
                           xFract="0.28325455"
                           y3="1.2172"
                           yFract="0.27138627"
                           z3="7.59296"
                           zFract="0.34972672"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45499"
                           xFract="0.28399676"
                           y3="3.4571"
                           yFract="0.7707932"
                           z3="7.73095"
                           zFract="0.34876797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.74882"
                           xFract="0.78241687"
                           y3="1.22155"
                           yFract="0.27235615"
                           z3="7.75139"
                           zFract="0.34973196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.02939"
                           xFract="0.78320356"
                           y3="3.44359"
                           yFract="0.76778102"
                           z3="8.07409"
                           zFract="0.35754098"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.56636"
                           xFract="0.36380245"
                           y3="1.19167"
                           yFract="0.26569412"
                           z3="11.79769"
                           zFract="0.54686077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.30836"
                           xFract="0.94832623"
                           y3="4.18317"
                           yFract="0.93267739"
                           z3="8.90473"
                           zFract="0.39177966"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.07631"
                           xFract="0.4355205"
                           y3="-0.30712"
                           yFract="-0.06847531"
                           z3="8.42309"
                           zFract="0.39166695"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.28987"
                           xFract="0.4452659"
                           y3="1.71761"
                           yFract="0.38295742"
                           z3="10.44498"
                           zFract="0.48011497"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.97865"
                           xFract="0.94591366"
                           y3="1.89023"
                           yFract="0.42144469"
                           z3="8.77579"
                           zFract="0.39336655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04564"
                           xFract="0.13807747"
                           y3="0.57693"
                           yFract="0.12863201"
                           z3="5.30572"
                           zFract="0.24618178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32934"
                           xFract="0.13796661"
                           y3="2.8125"
                           yFract="0.62707352"
                           z3="5.53846"
                           zFract="0.2497176"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62328"
                           xFract="0.6370788"
                           y3="0.57091"
                           yFract="0.12728979"
                           z3="5.55304"
                           zFract="0.25041506"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91418"
                           xFract="0.63747918"
                           y3="2.81441"
                           yFract="0.62749938"
                           z3="5.69887"
                           zFract="0.24981909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16844"
                           xFract="0.28373545"
                           y3="1.21992"
                           yFract="0.27199272"
                           z3="7.59222"
                           zFract="0.3496756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46032"
                           xFract="0.2847129"
                           y3="3.45993"
                           yFract="0.77142418"
                           z3="7.73132"
                           zFract="0.34876531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75126"
                           xFract="0.78281196"
                           y3="1.22224"
                           yFract="0.27250999"
                           z3="7.75251"
                           zFract="0.34977658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03187"
                           xFract="0.78348088"
                           y3="3.44541"
                           yFract="0.7681868"
                           z3="8.0734"
                           zFract="0.35749826"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.56481"
                           xFract="0.36343838"
                           y3="1.19225"
                           yFract="0.26582343"
                           z3="11.80711"
                           zFract="0.54730842"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31034"
                           xFract="0.94814815"
                           y3="4.18822"
                           yFract="0.93380333"
                           z3="8.9055"
                           zFract="0.39180181"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0793"
                           xFract="0.43555546"
                           y3="-0.30223"
                           yFract="-0.06738504"
                           z3="8.42651"
                           zFract="0.39181141"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.29483"
                           xFract="0.44571837"
                           y3="1.72217"
                           yFract="0.38397412"
                           z3="10.45867"
                           zFract="0.48073852"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.98193"
                           xFract="0.946048"
                           y3="1.89473"
                           yFract="0.42244801"
                           z3="8.77398"
                           zFract="0.39326422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04875"
                           xFract="0.1381845"
                           y3="0.58138"
                           yFract="0.12962418"
                           z3="5.30715"
                           zFract="0.2462328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33605"
                           xFract="0.13874852"
                           y3="2.81714"
                           yFract="0.62810806"
                           z3="5.54072"
                           zFract="0.24979704"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62731"
                           xFract="0.63791678"
                           y3="0.57038"
                           yFract="0.12717163"
                           z3="5.54372"
                           zFract="0.24996488"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91721"
                           xFract="0.63724866"
                           y3="2.82176"
                           yFract="0.62913813"
                           z3="5.70287"
                           zFract="0.24998667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17812"
                           xFract="0.28488497"
                           y3="1.22642"
                           yFract="0.27344196"
                           z3="7.59047"
                           zFract="0.3495543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47306"
                           xFract="0.28642402"
                           y3="3.4667"
                           yFract="0.77293361"
                           z3="7.73218"
                           zFract="0.34875779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75709"
                           xFract="0.7837547"
                           y3="1.2239"
                           yFract="0.2728801"
                           z3="7.75517"
                           zFract="0.3498824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03778"
                           xFract="0.78413922"
                           y3="3.44977"
                           yFract="0.76915891"
                           z3="8.07176"
                           zFract="0.3573966"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5611"
                           xFract="0.36256564"
                           y3="1.19365"
                           yFract="0.26613558"
                           z3="11.82962"
                           zFract="0.54837813"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31508"
                           xFract="0.9477229"
                           y3="4.2003"
                           yFract="0.93649668"
                           z3="8.90733"
                           zFract="0.39185425"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08644"
                           xFract="0.4356364"
                           y3="-0.29053"
                           yFract="-0.06477642"
                           z3="8.43469"
                           zFract="0.39215695"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.30669"
                           xFract="0.44680067"
                           y3="1.73307"
                           yFract="0.38640438"
                           z3="10.49136"
                           zFract="0.48222741"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.98976"
                           xFract="0.94637007"
                           y3="1.90546"
                           yFract="0.42484036"
                           z3="8.76966"
                           zFract="0.39302002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05001"
                           xFract="0.13822929"
                           y3="0.58317"
                           yFract="0.13002328"
                           z3="5.30772"
                           zFract="0.24625305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33875"
                           xFract="0.13906393"
                           y3="2.8190"
                           yFract="0.62852276"
                           z3="5.54163"
                           zFract="0.24982905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62893"
                           xFract="0.6382544"
                           y3="0.57016"
                           yFract="0.12712257"
                           z3="5.53997"
                           zFract="0.24978377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91844"
                           xFract="0.63715771"
                           y3="2.82472"
                           yFract="0.62979809"
                           z3="5.70448"
                           zFract="0.25005408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18203"
                           xFract="0.28535101"
                           y3="1.22903"
                           yFract="0.27402388"
                           z3="7.58976"
                           zFract="0.34950519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47819"
                           xFract="0.2871126"
                           y3="3.46943"
                           yFract="0.77354229"
                           z3="7.73253"
                           zFract="0.34875493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75944"
                           xFract="0.78413461"
                           y3="1.22457"
                           yFract="0.27302948"
                           z3="7.75625"
                           zFract="0.34992542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04017"
                           xFract="0.78440581"
                           y3="3.45153"
                           yFract="0.76955132"
                           z3="8.0711"
                           zFract="0.35735564"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.55961"
                           xFract="0.36221427"
                           y3="1.19422"
                           yFract="0.26626266"
                           z3="11.83869"
                           zFract="0.54880912"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31699"
                           xFract="0.94755129"
                           y3="4.20517"
                           yFract="0.9375825"
                           z3="8.90806"
                           zFract="0.39187502"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.08931"
                           xFract="0.43566815"
                           y3="-0.28582"
                           yFract="-0.06372628"
                           z3="8.43799"
                           zFract="0.39229639"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.31148"
                           xFract="0.44723804"
                           y3="1.73747"
                           yFract="0.3873854"
                           z3="10.50454"
                           zFract="0.48282768"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.99291"
                           xFract="0.94649815"
                           y3="1.90979"
                           yFract="0.42580578"
                           z3="8.76791"
                           zFract="0.39292119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05101"
                           xFract="0.13787286"
                           y3="0.58812"
                           yFract="0.13112693"
                           z3="5.30829"
                           zFract="0.24626877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34079"
                           xFract="0.13931283"
                           y3="2.82031"
                           yFract="0.62881484"
                           z3="5.5433"
                           zFract="0.24989972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63246"
                           xFract="0.6384815"
                           y3="0.57426"
                           yFract="0.12803671"
                           z3="5.53803"
                           zFract="0.24967526"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91967"
                           xFract="0.63749102"
                           y3="2.82386"
                           yFract="0.62960634"
                           z3="5.70565"
                           zFract="0.25010714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1883"
                           xFract="0.28603231"
                           y3="1.23381"
                           yFract="0.27508963"
                           z3="7.58733"
                           zFract="0.34936454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47988"
                           xFract="0.28708392"
                           y3="3.47263"
                           yFract="0.77425576"
                           z3="7.73574"
                           zFract="0.34889606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76372"
                           xFract="0.78459556"
                           y3="1.22787"
                           yFract="0.27376525"
                           z3="7.75337"
                           zFract="0.34977177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04551"
                           xFract="0.7845297"
                           y3="3.45971"
                           yFract="0.77137512"
                           z3="8.06974"
                           zFract="0.35726245"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.55552"
                           xFract="0.36147576"
                           y3="1.19375"
                           yFract="0.26615787"
                           z3="11.85343"
                           zFract="0.54951669"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.31905"
                           xFract="0.94770521"
                           y3="4.20737"
                           yFract="0.93807301"
                           z3="8.91049"
                           zFract="0.39197998"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.0955"
                           xFract="0.4363151"
                           y3="-0.28087"
                           yFract="-0.06262263"
                           z3="8.44167"
                           zFract="0.39244378"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32049"
                           xFract="0.44809477"
                           y3="1.74544"
                           yFract="0.38916239"
                           z3="10.52119"
                           zFract="0.48357341"/>
                     <atom elementType="H"
                           id="a21"
                           x3="5.99801"
                           xFract="0.9469999"
                           y3="1.91415"
                           yFract="0.42677788"
                           z3="8.76545"
                           zFract="0.39278321"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05172"
                           xFract="0.13762141"
                           y3="0.59162"
                           yFract="0.13190728"
                           z3="5.30869"
                           zFract="0.24627974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34223"
                           xFract="0.13948905"
                           y3="2.82123"
                           yFract="0.62901996"
                           z3="5.54448"
                           zFract="0.24994966"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63494"
                           xFract="0.63863888"
                           y3="0.57716"
                           yFract="0.12868329"
                           z3="5.53665"
                           zFract="0.2495982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92055"
                           xFract="0.63772779"
                           y3="2.82326"
                           yFract="0.62947257"
                           z3="5.70647"
                           zFract="0.25014426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19273"
                           xFract="0.28651336"
                           y3="1.23719"
                           yFract="0.27584323"
                           z3="7.58561"
                           zFract="0.34926501"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48107"
                           xFract="0.2870641"
                           y3="3.47488"
                           yFract="0.77475742"
                           z3="7.7380"
                           zFract="0.34899543"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76675"
                           xFract="0.78492257"
                           y3="1.2302"
                           yFract="0.27428475"
                           z3="7.75134"
                           zFract="0.34966342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04929"
                           xFract="0.78461965"
                           y3="3.46548"
                           yFract="0.7726616"
                           z3="8.06877"
                           zFract="0.35719617"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.55263"
                           xFract="0.3609548"
                           y3="1.19341"
                           yFract="0.26608207"
                           z3="11.86383"
                           zFract="0.55001595"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3205"
                           xFract="0.94781339"
                           y3="4.20892"
                           yFract="0.93841859"
                           z3="8.9122"
                           zFract="0.39205383"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.09988"
                           xFract="0.43677317"
                           y3="-0.27737"
                           yFract="-0.06184227"
                           z3="8.44427"
                           zFract="0.39254788"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.32686"
                           xFract="0.448701"
                           y3="1.75107"
                           yFract="0.39041765"
                           z3="10.53295"
                           zFract="0.4841001"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0016"
                           xFract="0.94735188"
                           y3="1.91723"
                           yFract="0.42746459"
                           z3="8.76372"
                           zFract="0.39268613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05253"
                           xFract="0.13748036"
                           y3="0.5943"
                           yFract="0.13250482"
                           z3="5.30885"
                           zFract="0.24628047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34295"
                           xFract="0.13951052"
                           y3="2.82229"
                           yFract="0.6292563"
                           z3="5.54526"
                           zFract="0.24998259"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63689"
                           xFract="0.63868268"
                           y3="0.58016"
                           yFract="0.12935217"
                           z3="5.53649"
                           zFract="0.24958001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92124"
                           xFract="0.63793782"
                           y3="2.82257"
                           yFract="0.62931873"
                           z3="5.70676"
                           zFract="0.2501571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19596"
                           xFract="0.2868224"
                           y3="1.24003"
                           yFract="0.27647644"
                           z3="7.58429"
                           zFract="0.34918871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48163"
                           xFract="0.28691914"
                           y3="3.47716"
                           yFract="0.77526577"
                           z3="7.74091"
                           zFract="0.34912721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77021"
                           xFract="0.78525164"
                           y3="1.23326"
                           yFract="0.274967"
                           z3="7.74906"
                           zFract="0.34954083"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05215"
                           xFract="0.78458172"
                           y3="3.4708"
                           yFract="0.77384775"
                           z3="8.06791"
                           zFract="0.35713848"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.55205"
                           xFract="0.36072272"
                           y3="1.19449"
                           yFract="0.26632286"
                           z3="11.86914"
                           zFract="0.55026619"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3220"
                           xFract="0.94804341"
                           y3="4.20946"
                           yFract="0.93853899"
                           z3="8.91423"
                           zFract="0.39214431"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.10409"
                           xFract="0.43729388"
                           y3="-0.27473"
                           yFract="-0.06125366"
                           z3="8.44558"
                           zFract="0.39259309"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33068"
                           xFract="0.44902636"
                           y3="1.75479"
                           yFract="0.39124706"
                           z3="10.54695"
                           zFract="0.48474296"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0049"
                           xFract="0.94772221"
                           y3="1.91964"
                           yFract="0.42800193"
                           z3="8.76175"
                           zFract="0.3925797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05471"
                           xFract="0.13709884"
                           y3="0.60153"
                           yFract="0.13411681"
                           z3="5.30926"
                           zFract="0.24628143"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34489"
                           xFract="0.13956683"
                           y3="2.82516"
                           yFract="0.62989619"
                           z3="5.54737"
                           zFract="0.25007169"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64215"
                           xFract="0.63880332"
                           y3="0.58823"
                           yFract="0.13115145"
                           z3="5.53604"
                           zFract="0.24953014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92311"
                           xFract="0.6385037"
                           y3="2.82073"
                           yFract="0.62890848"
                           z3="5.70752"
                           zFract="0.25019061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20465"
                           xFract="0.2876528"
                           y3="1.24768"
                           yFract="0.27818208"
                           z3="7.58073"
                           zFract="0.34898301"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48313"
                           xFract="0.2865261"
                           y3="3.48331"
                           yFract="0.77663697"
                           z3="7.74873"
                           zFract="0.34948132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77953"
                           xFract="0.78613831"
                           y3="1.2415"
                           yFract="0.27680419"
                           z3="7.74291"
                           zFract="0.3492102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05985"
                           xFract="0.78447994"
                           y3="3.48512"
                           yFract="0.77704053"
                           z3="8.06559"
                           zFract="0.35698296"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.55049"
                           xFract="0.36010016"
                           y3="1.19738"
                           yFract="0.26696722"
                           z3="11.88344"
                           zFract="0.5509401"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32603"
                           xFract="0.94866371"
                           y3="4.21089"
                           yFract="0.93885782"
                           z3="8.91967"
                           zFract="0.39238679"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11545"
                           xFract="0.43870266"
                           y3="-0.26764"
                           yFract="-0.05967287"
                           z3="8.44912"
                           zFract="0.39271538"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34097"
                           xFract="0.44990399"
                           y3="1.7648"
                           yFract="0.39347888"
                           z3="10.58466"
                           zFract="0.48647456"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01378"
                           xFract="0.94871818"
                           y3="1.92613"
                           yFract="0.42944893"
                           z3="8.75643"
                           zFract="0.3922924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05428"
                           xFract="0.13717452"
                           y3="0.6001"
                           yFract="0.13379798"
                           z3="5.30918"
                           zFract="0.24628129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3445"
                           xFract="0.13955474"
                           y3="2.82459"
                           yFract="0.6297691"
                           z3="5.54695"
                           zFract="0.25005396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64111"
                           xFract="0.63877996"
                           y3="0.58663"
                           yFract="0.13079472"
                           z3="5.53613"
                           zFract="0.24954006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92274"
                           xFract="0.63839218"
                           y3="2.82109"
                           yFract="0.62898875"
                           z3="5.70737"
                           zFract="0.250184"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20294"
                           xFract="0.28748991"
                           y3="1.24617"
                           yFract="0.27784541"
                           z3="7.58144"
                           zFract="0.34902394"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48283"
                           xFract="0.28660249"
                           y3="3.4821"
                           yFract="0.77636719"
                           z3="7.74719"
                           zFract="0.3494116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77769"
                           xFract="0.78596362"
                           y3="1.23987"
                           yFract="0.27644076"
                           z3="7.74413"
                           zFract="0.34927576"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05832"
                           xFract="0.78449846"
                           y3="3.48229"
                           yFract="0.77640955"
                           z3="8.06605"
                           zFract="0.35701379"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.55079"
                           xFract="0.36022146"
                           y3="1.19681"
                           yFract="0.26684013"
                           z3="11.88061"
                           zFract="0.55080676"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32524"
                           xFract="0.94854319"
                           y3="4.2106"
                           yFract="0.93879316"
                           z3="8.9186"
                           zFract="0.3923391"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11321"
                           xFract="0.43842509"
                           y3="-0.26904"
                           yFract="-0.05998502"
                           z3="8.44842"
                           zFract="0.39269118"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.33894"
                           xFract="0.44973143"
                           y3="1.76282"
                           yFract="0.39303742"
                           z3="10.57721"
                           zFract="0.48613246"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01202"
                           xFract="0.94852008"
                           y3="1.92485"
                           yFract="0.42916355"
                           z3="8.75748"
                           zFract="0.39234913"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05571"
                           xFract="0.13748652"
                           y3="0.59978"
                           yFract="0.13372663"
                           z3="5.30871"
                           zFract="0.24625554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34447"
                           xFract="0.13932348"
                           y3="2.82662"
                           yFract="0.63022171"
                           z3="5.54675"
                           zFract="0.25004123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64129"
                           xFract="0.63869037"
                           y3="0.58775"
                           yFract="0.13104443"
                           z3="5.53692"
                           zFract="0.24957492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92316"
                           xFract="0.63827569"
                           y3="2.82287"
                           yFract="0.62938561"
                           z3="5.70703"
                           zFract="0.25016379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20362"
                           xFract="0.28746589"
                           y3="1.24757"
                           yFract="0.27815755"
                           z3="7.58154"
                           zFract="0.34902435"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48453"
                           xFract="0.28666126"
                           y3="3.48453"
                           yFract="0.77690898"
                           z3="7.74982"
                           zFract="0.34952664"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78119"
                           xFract="0.78628154"
                           y3="1.2431"
                           yFract="0.27716092"
                           z3="7.74341"
                           zFract="0.34922631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05909"
                           xFract="0.78443963"
                           y3="3.48416"
                           yFract="0.77682648"
                           z3="8.06548"
                           zFract="0.35698157"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.54948"
                           xFract="0.35993488"
                           y3="1.19711"
                           yFract="0.26690702"
                           z3="11.88532"
                           zFract="0.55103211"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.32703"
                           xFract="0.94880706"
                           y3="4.21134"
                           yFract="0.93895815"
                           z3="8.92063"
                           zFract="0.39242842"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11598"
                           xFract="0.43878181"
                           y3="-0.26743"
                           yFract="-0.05962605"
                           z3="8.44759"
                           zFract="0.39264136"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34267"
                           xFract="0.45007383"
                           y3="1.76623"
                           yFract="0.39379771"
                           z3="10.58634"
                           zFract="0.48654648"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01436"
                           xFract="0.94876145"
                           y3="1.92675"
                           yFract="0.42958717"
                           z3="8.75513"
                           zFract="0.3922284"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05799"
                           xFract="0.13798618"
                           y3="0.59925"
                           yFract="0.13360847"
                           z3="5.30795"
                           zFract="0.24621401"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34442"
                           xFract="0.13895397"
                           y3="2.82986"
                           yFract="0.6309441"
                           z3="5.54642"
                           zFract="0.2500204"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64156"
                           xFract="0.63854376"
                           y3="0.58954"
                           yFract="0.13144353"
                           z3="5.53818"
                           zFract="0.24963056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92384"
                           xFract="0.63809063"
                           y3="2.82572"
                           yFract="0.63002105"
                           z3="5.70648"
                           zFract="0.25013113"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2047"
                           xFract="0.2874248"
                           y3="1.24982"
                           yFract="0.27865921"
                           z3="7.58171"
                           zFract="0.3490255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48725"
                           xFract="0.2867562"
                           y3="3.48841"
                           yFract="0.77777406"
                           z3="7.75403"
                           zFract="0.34971081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78679"
                           xFract="0.78678999"
                           y3="1.24827"
                           yFract="0.27831362"
                           z3="7.74225"
                           zFract="0.34914683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06032"
                           xFract="0.78434646"
                           y3="3.48714"
                           yFract="0.7774909"
                           z3="8.06457"
                           zFract="0.35693014"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.54738"
                           xFract="0.35947558"
                           y3="1.19759"
                           yFract="0.26701404"
                           z3="11.89285"
                           zFract="0.5513924"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3299"
                           xFract="0.94923086"
                           y3="4.21252"
                           yFract="0.93922125"
                           z3="8.92388"
                           zFract="0.3925714"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12042"
                           xFract="0.43935254"
                           y3="-0.26484"
                           yFract="-0.05904859"
                           z3="8.44626"
                           zFract="0.39256151"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.34862"
                           xFract="0.45061996"
                           y3="1.77167"
                           yFract="0.39501061"
                           z3="10.60094"
                           zFract="0.48720861"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01811"
                           xFract="0.94914991"
                           y3="1.92978"
                           yFract="0.43026274"
                           z3="8.75136"
                           zFract="0.39203477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06256"
                           xFract="0.13898631"
                           y3="0.5982"
                           yFract="0.13337436"
                           z3="5.30645"
                           zFract="0.24613185"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34432"
                           xFract="0.13821496"
                           y3="2.83634"
                           yFract="0.63238888"
                           z3="5.54578"
                           zFract="0.24997969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64211"
                           xFract="0.6382536"
                           y3="0.59311"
                           yFract="0.13223949"
                           z3="5.5407"
                           zFract="0.24974182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92519"
                           xFract="0.63771857"
                           y3="2.83142"
                           yFract="0.63129192"
                           z3="5.70538"
                           zFract="0.25006585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20688"
                           xFract="0.28734647"
                           y3="1.25432"
                           yFract="0.27966253"
                           z3="7.58206"
                           zFract="0.34902819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49269"
                           xFract="0.28694495"
                           y3="3.49618"
                           yFract="0.77950646"
                           z3="7.76244"
                           zFract="0.35007866"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79799"
                           xFract="0.787808"
                           y3="1.2586"
                           yFract="0.2806168"
                           z3="7.73994"
                           zFract="0.34898834"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06278"
                           xFract="0.78415901"
                           y3="3.49311"
                           yFract="0.77882197"
                           z3="8.06275"
                           zFract="0.35682726"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.54317"
                           xFract="0.35855616"
                           y3="1.19854"
                           yFract="0.26722585"
                           z3="11.90791"
                           zFract="0.55211304"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33563"
                           xFract="0.95007653"
                           y3="4.21488"
                           yFract="0.93974743"
                           z3="8.93038"
                           zFract="0.3928574"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12931"
                           xFract="0.44049704"
                           y3="-0.25967"
                           yFract="-0.05789589"
                           z3="8.4436"
                           zFract="0.39240181"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36054"
                           xFract="0.45171497"
                           y3="1.78256"
                           yFract="0.39743864"
                           z3="10.63014"
                           zFract="0.4885328"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02559"
                           xFract="0.94992187"
                           y3="1.93585"
                           yFract="0.4316161"
                           z3="8.74383"
                           zFract="0.39164801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06098"
                           xFract="0.13863975"
                           y3="0.59857"
                           yFract="0.13345685"
                           z3="5.30697"
                           zFract="0.24616031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34435"
                           xFract="0.13847065"
                           y3="2.83409"
                           yFract="0.63188722"
                           z3="5.5460"
                           zFract="0.24999374"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64192"
                           xFract="0.63835459"
                           y3="0.59187"
                           yFract="0.13196302"
                           z3="5.53983"
                           zFract="0.24970342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92472"
                           xFract="0.63784649"
                           y3="2.82945"
                           yFract="0.63085269"
                           z3="5.70576"
                           zFract="0.25008841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20613"
                           xFract="0.28737473"
                           y3="1.25276"
                           yFract="0.27931471"
                           z3="7.58194"
                           zFract="0.3490273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49081"
                           xFract="0.28688025"
                           y3="3.49349"
                           yFract="0.7789067"
                           z3="7.75953"
                           zFract="0.34995137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79411"
                           xFract="0.78745549"
                           y3="1.25502"
                           yFract="0.2798186"
                           z3="7.74074"
                           zFract="0.34904324"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06193"
                           xFract="0.78422347"
                           y3="3.49105"
                           yFract="0.77836267"
                           z3="8.06338"
                           zFract="0.35686285"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.54462"
                           xFract="0.35887313"
                           y3="1.19821"
                           yFract="0.26715227"
                           z3="11.9027"
                           zFract="0.55186376"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33365"
                           xFract="0.9497837"
                           y3="4.21407"
                           yFract="0.93956683"
                           z3="8.92813"
                           zFract="0.39275838"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12623"
                           xFract="0.44010039"
                           y3="-0.26146"
                           yFract="-0.05829498"
                           z3="8.44452"
                           zFract="0.39245706"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.35642"
                           xFract="0.45133716"
                           y3="1.77879"
                           yFract="0.39659808"
                           z3="10.62003"
                           zFract="0.4880743"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0230"
                           xFract="0.94965438"
                           y3="1.93375"
                           yFract="0.43114788"
                           z3="8.74644"
                           zFract="0.39178205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06223"
                           xFract="0.13908022"
                           y3="0.59678"
                           yFract="0.13305776"
                           z3="5.30635"
                           zFract="0.24613046"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34438"
                           xFract="0.13815992"
                           y3="2.83694"
                           yFract="0.63252265"
                           z3="5.5460"
                           zFract="0.24998889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6414"
                           xFract="0.6381441"
                           y3="0.59286"
                           yFract="0.13218375"
                           z3="5.54141"
                           zFract="0.24977777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92476"
                           xFract="0.63742553"
                           y3="2.83331"
                           yFract="0.63171331"
                           z3="5.70476"
                           zFract="0.2500347"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20906"
                           xFract="0.28764021"
                           y3="1.25547"
                           yFract="0.27991893"
                           z3="7.58201"
                           zFract="0.34901762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49189"
                           xFract="0.28686692"
                           y3="3.49549"
                           yFract="0.77935261"
                           z3="7.76051"
                           zFract="0.34999112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79457"
                           xFract="0.78747112"
                           y3="1.25568"
                           yFract="0.27996575"
                           z3="7.7413"
                           zFract="0.34906721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06638"
                           xFract="0.78486832"
                           y3="3.49299"
                           yFract="0.77879522"
                           z3="8.06255"
                           zFract="0.35680764"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.54203"
                           xFract="0.35839796"
                           y3="1.19798"
                           yFract="0.26710099"
                           z3="11.9093"
                           zFract="0.5521828"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33576"
                           xFract="0.94986399"
                           y3="4.21702"
                           yFract="0.94022456"
                           z3="8.92916"
                           zFract="0.39279592"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12826"
                           xFract="0.44023296"
                           y3="-0.25912"
                           yFract="-0.05777326"
                           z3="8.4436"
                           zFract="0.39240392"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.3623"
                           xFract="0.45191085"
                           y3="1.78386"
                           yFract="0.39772849"
                           z3="10.63003"
                           zFract="0.48852036"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0255"
                           xFract="0.94983783"
                           y3="1.93645"
                           yFract="0.43174988"
                           z3="8.74547"
                           zFract="0.39172459"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06309"
                           xFract="0.1393842"
                           y3="0.59554"
                           yFract="0.13278129"
                           z3="5.30592"
                           zFract="0.24610978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34439"
                           xFract="0.13794417"
                           y3="2.8389"
                           yFract="0.63295965"
                           z3="5.54601"
                           zFract="0.24998606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64104"
                           xFract="0.63799898"
                           y3="0.59354"
                           yFract="0.13233537"
                           z3="5.54251"
                           zFract="0.24982953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92479"
                           xFract="0.63713479"
                           y3="2.83598"
                           yFract="0.63230861"
                           z3="5.70407"
                           zFract="0.24999762"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21108"
                           xFract="0.28782194"
                           y3="1.25735"
                           yFract="0.2803381"
                           z3="7.58206"
                           zFract="0.34901101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49264"
                           xFract="0.28685754"
                           y3="3.49688"
                           yFract="0.77966253"
                           z3="7.76118"
                           zFract="0.35001823"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79489"
                           xFract="0.78748189"
                           y3="1.25614"
                           yFract="0.28006831"
                           z3="7.74168"
                           zFract="0.34908344"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06946"
                           xFract="0.78531495"
                           y3="3.49433"
                           yFract="0.77909398"
                           z3="8.06199"
                           zFract="0.35677011"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.54024"
                           xFract="0.35806967"
                           y3="1.19782"
                           yFract="0.26706532"
                           z3="11.91386"
                           zFract="0.55240323"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33723"
                           xFract="0.94992161"
                           y3="4.21906"
                           yFract="0.9406794"
                           z3="8.92987"
                           zFract="0.39282175"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12966"
                           xFract="0.4403237"
                           y3="-0.2575"
                           yFract="-0.05741206"
                           z3="8.44297"
                           zFract="0.39236747"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.36637"
                           xFract="0.45230787"
                           y3="1.78737"
                           yFract="0.39851108"
                           z3="10.63695"
                           zFract="0.48882903"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02723"
                           xFract="0.9499646"
                           y3="1.93832"
                           yFract="0.43216681"
                           z3="8.74481"
                           zFract="0.39168536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06294"
                           xFract="0.13940295"
                           y3="0.59511"
                           yFract="0.13268541"
                           z3="5.30601"
                           zFract="0.24611517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34447"
                           xFract="0.13775417"
                           y3="2.84075"
                           yFract="0.63337213"
                           z3="5.54609"
                           zFract="0.24998651"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64087"
                           xFract="0.63776954"
                           y3="0.59531"
                           yFract="0.13273"
                           z3="5.54379"
                           zFract="0.24988742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92491"
                           xFract="0.63683369"
                           y3="2.8389"
                           yFract="0.63295965"
                           z3="5.70341"
                           zFract="0.24996128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21498"
                           xFract="0.28823607"
                           y3="1.26041"
                           yFract="0.28102035"
                           z3="7.58227"
                           zFract="0.34900455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49453"
                           xFract="0.28708966"
                           y3="3.49808"
                           yFract="0.77993008"
                           z3="7.7599"
                           zFract="0.34995042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79325"
                           xFract="0.78722814"
                           y3="1.25557"
                           yFract="0.27994123"
                           z3="7.7432"
                           zFract="0.34916079"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07449"
                           xFract="0.78609859"
                           y3="3.49603"
                           yFract="0.77947301"
                           z3="8.06126"
                           zFract="0.35671834"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.53999"
                           xFract="0.35782475"
                           y3="1.19959"
                           yFract="0.26745996"
                           z3="11.91592"
                           zFract="0.55249813"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33957"
                           xFract="0.94981314"
                           y3="4.22411"
                           yFract="0.94180535"
                           z3="8.93019"
                           zFract="0.39282165"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13117"
                           xFract="0.44032797"
                           y3="-0.25491"
                           yFract="-0.0568346"
                           z3="8.44178"
                           zFract="0.39230268"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37056"
                           xFract="0.45268367"
                           y3="1.79128"
                           yFract="0.39938285"
                           z3="10.65227"
                           zFract="0.48953274"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02939"
                           xFract="0.95004345"
                           y3="1.94137"
                           yFract="0.43284684"
                           z3="8.74552"
                           zFract="0.39170751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06293"
                           xFract="0.13940324"
                           y3="0.59509"
                           yFract="0.13268095"
                           z3="5.30601"
                           zFract="0.24611523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34447"
                           xFract="0.1377464"
                           y3="2.84082"
                           yFract="0.63338774"
                           z3="5.54609"
                           zFract="0.24998639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64086"
                           xFract="0.63775983"
                           y3="0.59538"
                           yFract="0.13274561"
                           z3="5.54384"
                           zFract="0.24988969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92491"
                           xFract="0.63682147"
                           y3="2.83901"
                           yFract="0.63298418"
                           z3="5.70339"
                           zFract="0.24996016"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21514"
                           xFract="0.28825368"
                           y3="1.26053"
                           yFract="0.28104711"
                           z3="7.58228"
                           zFract="0.34900436"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4946"
                           xFract="0.28709764"
                           y3="3.49813"
                           yFract="0.77994123"
                           z3="7.75985"
                           zFract="0.34994778"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79318"
                           xFract="0.78721683"
                           y3="1.25555"
                           yFract="0.27993677"
                           z3="7.74327"
                           zFract="0.34916432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07469"
                           xFract="0.7861306"
                           y3="3.49609"
                           yFract="0.77948639"
                           z3="8.06123"
                           zFract="0.35671625"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.53998"
                           xFract="0.35781505"
                           y3="1.19966"
                           yFract="0.26747556"
                           z3="11.9160"
                           zFract="0.55250181"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33966"
                           xFract="0.94980833"
                           y3="4.22431"
                           yFract="0.94184994"
                           z3="8.9302"
                           zFract="0.39282153"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13123"
                           xFract="0.44032736"
                           y3="-0.2548"
                           yFract="-0.05681007"
                           z3="8.44173"
                           zFract="0.39229997"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37073"
                           xFract="0.45269876"
                           y3="1.79144"
                           yFract="0.39941852"
                           z3="10.65288"
                           zFract="0.48956074"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02948"
                           xFract="0.95004753"
                           y3="1.94149"
                           yFract="0.43287359"
                           z3="8.74555"
                           zFract="0.39170846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06142"
                           xFract="0.13888697"
                           y3="0.59711"
                           yFract="0.13313133"
                           z3="5.30698"
                           zFract="0.24616195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34442"
                           xFract="0.13769897"
                           y3="2.84116"
                           yFract="0.63346354"
                           z3="5.5459"
                           zFract="0.24997701"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64126"
                           xFract="0.63756506"
                           y3="0.59783"
                           yFract="0.13329186"
                           z3="5.54399"
                           zFract="0.24989152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92545"
                           xFract="0.63683702"
                           y3="2.83981"
                           yFract="0.63316255"
                           z3="5.7035"
                           zFract="0.24996245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21772"
                           xFract="0.28847481"
                           y3="1.26303"
                           yFract="0.28160451"
                           z3="7.58285"
                           zFract="0.34901961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49792"
                           xFract="0.28762066"
                           y3="3.4992"
                           yFract="0.78017979"
                           z3="7.75713"
                           zFract="0.34980816"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79228"
                           xFract="0.78697508"
                           y3="1.25616"
                           yFract="0.28007277"
                           z3="7.74537"
                           zFract="0.34926492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07761"
                           xFract="0.78658516"
                           y3="3.49708"
                           yFract="0.77970712"
                           z3="8.06112"
                           zFract="0.35670098"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.53734"
                           xFract="0.35728467"
                           y3="1.19984"
                           yFract="0.2675157"
                           z3="11.92065"
                           zFract="0.55272837"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34218"
                           xFract="0.94965913"
                           y3="4.23004"
                           yFract="0.9431275"
                           z3="8.93029"
                           zFract="0.39280893"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13258"
                           xFract="0.44034846"
                           y3="-0.25264"
                           yFract="-0.05632848"
                           z3="8.4399"
                           zFract="0.39220618"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.37751"
                           xFract="0.45337759"
                           y3="1.79713"
                           yFract="0.40068716"
                           z3="10.66492"
                           zFract="0.49009936"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03101"
                           xFract="0.95003901"
                           y3="1.94423"
                           yFract="0.4334845"
                           z3="8.74709"
                           zFract="0.39177208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06004"
                           xFract="0.13841471"
                           y3="0.59896"
                           yFract="0.13354381"
                           z3="5.30787"
                           zFract="0.24620481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34438"
                           xFract="0.13765792"
                           y3="2.84146"
                           yFract="0.63353043"
                           z3="5.54572"
                           zFract="0.24996814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64163"
                           xFract="0.6373867"
                           y3="0.60008"
                           yFract="0.13379352"
                           z3="5.54412"
                           zFract="0.24989282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92593"
                           xFract="0.63684763"
                           y3="2.84055"
                           yFract="0.63332754"
                           z3="5.70361"
                           zFract="0.24996501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22009"
                           xFract="0.28867756"
                           y3="1.26533"
                           yFract="0.28211731"
                           z3="7.58336"
                           zFract="0.34903298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50097"
                           xFract="0.28810147"
                           y3="3.50018"
                           yFract="0.78039829"
                           z3="7.75465"
                           zFract="0.34968079"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79146"
                           xFract="0.78675325"
                           y3="1.25673"
                           yFract="0.28019986"
                           z3="7.74729"
                           zFract="0.34935686"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08029"
                           xFract="0.78700333"
                           y3="3.49798"
                           yFract="0.77990778"
                           z3="8.06101"
                           zFract="0.35668656"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.53491"
                           xFract="0.356796"
                           y3="1.20001"
                           yFract="0.2675536"
                           z3="11.92491"
                           zFract="0.55293596"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3445"
                           xFract="0.94952458"
                           y3="4.23529"
                           yFract="0.94429803"
                           z3="8.93037"
                           zFract="0.39279724"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13382"
                           xFract="0.44036717"
                           y3="-0.25065"
                           yFract="-0.05588479"
                           z3="8.43823"
                           zFract="0.39212054"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38373"
                           xFract="0.45399924"
                           y3="1.80236"
                           yFract="0.40185324"
                           z3="10.67594"
                           zFract="0.49059226"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03243"
                           xFract="0.95003477"
                           y3="1.94674"
                           yFract="0.43404413"
                           z3="8.7485"
                           zFract="0.39183027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05727"
                           xFract="0.13746826"
                           y3="0.60266"
                           yFract="0.13436876"
                           z3="5.30964"
                           zFract="0.24629008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34429"
                           xFract="0.13757166"
                           y3="2.84208"
                           yFract="0.63366866"
                           z3="5.54537"
                           zFract="0.24995086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64236"
                           xFract="0.63702916"
                           y3="0.60457"
                           yFract="0.13479461"
                           z3="5.54439"
                           zFract="0.24989595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92691"
                           xFract="0.63687383"
                           y3="2.84202"
                           yFract="0.63365529"
                           z3="5.70382"
                           zFract="0.24996963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22483"
                           xFract="0.28908527"
                           y3="1.26991"
                           yFract="0.28313847"
                           z3="7.5844"
                           zFract="0.34906069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50705"
                           xFract="0.28905923"
                           y3="3.50214"
                           yFract="0.7808353"
                           z3="7.74967"
                           zFract="0.34942517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78981"
                           xFract="0.78630987"
                           y3="1.25785"
                           yFract="0.28044958"
                           z3="7.75115"
                           zFract="0.34954175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08563"
                           xFract="0.78783468"
                           y3="3.49979"
                           yFract="0.78031134"
                           z3="8.06079"
                           zFract="0.35665775"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.53007"
                           xFract="0.35582141"
                           y3="1.20036"
                           yFract="0.26763164"
                           z3="11.93344"
                           zFract="0.55335153"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34912"
                           xFract="0.94925049"
                           y3="4.2458"
                           yFract="0.94664134"
                           z3="8.93054"
                           zFract="0.39277438"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13631"
                           xFract="0.44040764"
                           y3="-0.24668"
                           yFract="-0.05499964"
                           z3="8.43488"
                           zFract="0.39194877"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39616"
                           xFract="0.45524283"
                           y3="1.8128"
                           yFract="0.40418094"
                           z3="10.6980"
                           zFract="0.49157908"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03525"
                           xFract="0.95002131"
                           y3="1.95177"
                           yFract="0.43516561"
                           z3="8.75133"
                           zFract="0.39194717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0588"
                           xFract="0.13799173"
                           y3="0.60061"
                           yFract="0.13391169"
                           z3="5.30865"
                           zFract="0.24624241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34434"
                           xFract="0.13761909"
                           y3="2.84174"
                           yFract="0.63359286"
                           z3="5.54557"
                           zFract="0.24996071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64196"
                           xFract="0.63722837"
                           y3="0.60208"
                           yFract="0.13423944"
                           z3="5.54424"
                           zFract="0.24989419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92637"
                           xFract="0.63686051"
                           y3="2.8412"
                           yFract="0.63347246"
                           z3="5.7037"
                           zFract="0.2499669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2222"
                           xFract="0.28885891"
                           y3="1.26737"
                           yFract="0.28257215"
                           z3="7.58383"
                           zFract="0.34904565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50368"
                           xFract="0.28852877"
                           y3="3.50105"
                           yFract="0.78059227"
                           z3="7.75243"
                           zFract="0.34956685"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79072"
                           xFract="0.78655465"
                           y3="1.25723"
                           yFract="0.28031134"
                           z3="7.74901"
                           zFract="0.34943925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08267"
                           xFract="0.78737349"
                           y3="3.49879"
                           yFract="0.78008838"
                           z3="8.06091"
                           zFract="0.35667362"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.53275"
                           xFract="0.35636064"
                           y3="1.20017"
                           yFract="0.26758927"
                           z3="11.92871"
                           zFract="0.55312109"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34656"
                           xFract="0.94940306"
                           y3="4.23997"
                           yFract="0.94534148"
                           z3="8.93045"
                           zFract="0.39278726"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13493"
                           xFract="0.44038519"
                           y3="-0.24888"
                           yFract="-0.05549015"
                           z3="8.43673"
                           zFract="0.39204365"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.38927"
                           xFract="0.45455384"
                           y3="1.80701"
                           yFract="0.40289"
                           z3="10.68577"
                           zFract="0.49103199"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03368"
                           xFract="0.95002765"
                           y3="1.94898"
                           yFract="0.43454356"
                           z3="8.74976"
                           zFract="0.39188233"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05732"
                           xFract="0.13728468"
                           y3="0.6044"
                           yFract="0.13475671"
                           z3="5.30953"
                           zFract="0.24628184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34431"
                           xFract="0.1375733"
                           y3="2.8421"
                           yFract="0.63367312"
                           z3="5.54467"
                           zFract="0.24991776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64219"
                           xFract="0.63704294"
                           y3="0.60415"
                           yFract="0.13470097"
                           z3="5.54305"
                           zFract="0.24983396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92754"
                           xFract="0.63706338"
                           y3="2.84141"
                           yFract="0.63351928"
                           z3="5.70432"
                           zFract="0.24999241"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22089"
                           xFract="0.28843128"
                           y3="1.26894"
                           yFract="0.2829222"
                           z3="7.5851"
                           zFract="0.34910668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50679"
                           xFract="0.28876018"
                           y3="3.50438"
                           yFract="0.78133472"
                           z3="7.74952"
                           zFract="0.34941511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79529"
                           xFract="0.78684621"
                           y3="1.26256"
                           yFract="0.28149971"
                           z3="7.75137"
                           zFract="0.34952844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08335"
                           xFract="0.78731393"
                           y3="3.50051"
                           yFract="0.78047187"
                           z3="8.06251"
                           zFract="0.35674423"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52943"
                           xFract="0.35568102"
                           y3="1.20051"
                           yFract="0.26766508"
                           z3="11.93326"
                           zFract="0.55334464"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35009"
                           xFract="0.94960795"
                           y3="4.24427"
                           yFract="0.94630021"
                           z3="8.9301"
                           zFract="0.39275339"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13736"
                           xFract="0.44066506"
                           y3="-0.24717"
                           yFract="-0.05510889"
                           z3="8.43378"
                           zFract="0.3918947"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.39833"
                           xFract="0.45547022"
                           y3="1.81453"
                           yFract="0.40456666"
                           z3="10.70219"
                           zFract="0.49176749"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03531"
                           xFract="0.95008289"
                           y3="1.95132"
                           yFract="0.43506528"
                           z3="8.75162"
                           zFract="0.39196142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05627"
                           xFract="0.13677959"
                           y3="0.60712"
                           yFract="0.13536316"
                           z3="5.31017"
                           zFract="0.2463105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34429"
                           xFract="0.13754167"
                           y3="2.84235"
                           yFract="0.63372886"
                           z3="5.54403"
                           zFract="0.24988723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64236"
                           xFract="0.63691144"
                           y3="0.60563"
                           yFract="0.13503095"
                           z3="5.5422"
                           zFract="0.24979092"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92838"
                           xFract="0.63721022"
                           y3="2.84155"
                           yFract="0.6335505"
                           z3="5.70477"
                           zFract="0.25001097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21996"
                           xFract="0.2881271"
                           y3="1.27006"
                           yFract="0.28317191"
                           z3="7.58601"
                           zFract="0.3491504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50902"
                           xFract="0.28892587"
                           y3="3.50677"
                           yFract="0.7818676"
                           z3="7.74744"
                           zFract="0.34930661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79856"
                           xFract="0.78705413"
                           y3="1.26638"
                           yFract="0.28235142"
                           z3="7.75306"
                           zFract="0.34959231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08384"
                           xFract="0.78727094"
                           y3="3.50175"
                           yFract="0.78074834"
                           z3="8.06365"
                           zFract="0.35679449"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52705"
                           xFract="0.35519313"
                           y3="1.20076"
                           yFract="0.26772082"
                           z3="11.93652"
                           zFract="0.55350479"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35263"
                           xFract="0.94975804"
                           y3="4.24734"
                           yFract="0.9469847"
                           z3="8.92985"
                           zFract="0.39272914"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13911"
                           xFract="0.44086678"
                           y3="-0.24594"
                           yFract="-0.05483465"
                           z3="8.43167"
                           zFract="0.39178811"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.40483"
                           xFract="0.45612712"
                           y3="1.81993"
                           yFract="0.40577064"
                           z3="10.71396"
                           zFract="0.49229466"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03648"
                           xFract="0.9501225"
                           y3="1.9530"
                           yFract="0.43543985"
                           z3="8.75295"
                           zFract="0.39201795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0572"
                           xFract="0.13682945"
                           y3="0.60829"
                           yFract="0.13562402"
                           z3="5.3090"
                           zFract="0.2462507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34512"
                           xFract="0.13751777"
                           y3="2.84401"
                           yFract="0.63409898"
                           z3="5.54367"
                           zFract="0.24986509"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64178"
                           xFract="0.63681041"
                           y3="0.60553"
                           yFract="0.13500865"
                           z3="5.54242"
                           zFract="0.24980313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92881"
                           xFract="0.63710566"
                           y3="2.84324"
                           yFract="0.6339273"
                           z3="5.70457"
                           zFract="0.24999747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21964"
                           xFract="0.28788087"
                           y3="1.27172"
                           yFract="0.28354202"
                           z3="7.58598"
                           zFract="0.34914714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50613"
                           xFract="0.28802841"
                           y3="3.50982"
                           yFract="0.78254762"
                           z3="7.7462"
                           zFract="0.34925139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80175"
                           xFract="0.78720661"
                           y3="1.27056"
                           yFract="0.28328339"
                           z3="7.75251"
                           zFract="0.34955019"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08642"
                           xFract="0.78722553"
                           y3="3.50665"
                           yFract="0.78184084"
                           z3="8.06551"
                           zFract="0.35686656"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52492"
                           xFract="0.35468028"
                           y3="1.20167"
                           yFract="0.26792371"
                           z3="11.9380"
                           zFract="0.5535792"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35478"
                           xFract="0.95026033"
                           y3="4.24656"
                           yFract="0.94681079"
                           z3="8.92799"
                           zFract="0.39263654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14091"
                           xFract="0.44113592"
                           y3="-0.24523"
                           yFract="-0.05467635"
                           z3="8.43124"
                           zFract="0.39176145"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41189"
                           xFract="0.45684675"
                           y3="1.82574"
                           yFract="0.40706603"
                           z3="10.72875"
                           zFract="0.49296193"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03807"
                           xFract="0.95029107"
                           y3="1.95425"
                           yFract="0.43571855"
                           z3="8.75654"
                           zFract="0.39218054"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05781"
                           xFract="0.13686297"
                           y3="0.60905"
                           yFract="0.13579347"
                           z3="5.30824"
                           zFract="0.24621184"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34566"
                           xFract="0.1375"
                           y3="2.84511"
                           yFract="0.63434423"
                           z3="5.54344"
                           zFract="0.24985085"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6414"
                           xFract="0.63674361"
                           y3="0.60547"
                           yFract="0.13499527"
                           z3="5.54257"
                           zFract="0.2498114"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92909"
                           xFract="0.6370354"
                           y3="2.84436"
                           yFract="0.63417701"
                           z3="5.70444"
                           zFract="0.24998867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21944"
                           xFract="0.28772004"
                           y3="1.27282"
                           yFract="0.28378728"
                           z3="7.58596"
                           zFract="0.34914494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50423"
                           xFract="0.28743674"
                           y3="3.51184"
                           yFract="0.782998"
                           z3="7.74538"
                           zFract="0.34921484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80386"
                           xFract="0.78730801"
                           y3="1.27332"
                           yFract="0.28389876"
                           z3="7.75215"
                           zFract="0.34952252"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08812"
                           xFract="0.78719546"
                           y3="3.50988"
                           yFract="0.782561"
                           z3="8.06674"
                           zFract="0.35691426"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52351"
                           xFract="0.35433993"
                           y3="1.20228"
                           yFract="0.26805972"
                           z3="11.93898"
                           zFract="0.55362846"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3562"
                           xFract="0.9505915"
                           y3="4.24605"
                           yFract="0.94669708"
                           z3="8.92676"
                           zFract="0.3925753"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14211"
                           xFract="0.44131571"
                           y3="-0.24476"
                           yFract="-0.05457156"
                           z3="8.43096"
                           zFract="0.391744"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.41655"
                           xFract="0.45732119"
                           y3="1.82958"
                           yFract="0.4079222"
                           z3="10.73851"
                           zFract="0.49340225"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03912"
                           xFract="0.95040299"
                           y3="1.95507"
                           yFract="0.43590138"
                           z3="8.75891"
                           zFract="0.39228788"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05916"
                           xFract="0.13708953"
                           y3="0.60936"
                           yFract="0.13586259"
                           z3="5.30684"
                           zFract="0.24614141"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3465"
                           xFract="0.13749136"
                           y3="2.84665"
                           yFract="0.63468759"
                           z3="5.5432"
                           zFract="0.24983454"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64128"
                           xFract="0.63672374"
                           y3="0.60544"
                           yFract="0.13498858"
                           z3="5.54353"
                           zFract="0.24985706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.63684631"
                           y3="2.84608"
                           yFract="0.6345605"
                           z3="5.70417"
                           zFract="0.24997303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22008"
                           xFract="0.28765496"
                           y3="1.27452"
                           yFract="0.28416631"
                           z3="7.58566"
                           zFract="0.34912611"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50274"
                           xFract="0.28695321"
                           y3="3.5136"
                           yFract="0.78339041"
                           z3="7.74478"
                           zFract="0.34918791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80502"
                           xFract="0.78715243"
                           y3="1.27674"
                           yFract="0.28466128"
                           z3="7.75082"
                           zFract="0.34945075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08887"
                           xFract="0.7870528"
                           y3="3.51247"
                           yFract="0.78313847"
                           z3="8.0678"
                           zFract="0.35695775"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51952"
                           xFract="0.35365851"
                           y3="1.20147"
                           yFract="0.26787912"
                           z3="11.94265"
                           zFract="0.55381436"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3577"
                           xFract="0.95098145"
                           y3="4.24515"
                           yFract="0.94649641"
                           z3="8.9259"
                           zFract="0.39253193"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14273"
                           xFract="0.44137227"
                           y3="-0.24419"
                           yFract="-0.05444447"
                           z3="8.43139"
                           zFract="0.39176154"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42473"
                           xFract="0.45819293"
                           y3="1.83597"
                           yFract="0.40934691"
                           z3="10.74754"
                           zFract="0.49379374"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04043"
                           xFract="0.95047189"
                           y3="1.95673"
                           yFract="0.43627149"
                           z3="8.76188"
                           zFract="0.39242137"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05929"
                           xFract="0.13711133"
                           y3="0.60939"
                           yFract="0.13586927"
                           z3="5.30671"
                           zFract="0.24613486"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34658"
                           xFract="0.13749017"
                           y3="2.8468"
                           yFract="0.63472103"
                           z3="5.54317"
                           zFract="0.24983264"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64127"
                           xFract="0.63672181"
                           y3="0.60544"
                           yFract="0.13498858"
                           z3="5.54362"
                           zFract="0.24986133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9291"
                           xFract="0.63682743"
                           y3="2.84625"
                           yFract="0.63459841"
                           z3="5.70414"
                           zFract="0.24997134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22014"
                           xFract="0.28764879"
                           y3="1.27468"
                           yFract="0.28420198"
                           z3="7.58563"
                           zFract="0.34912425"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5026"
                           xFract="0.28690726"
                           y3="3.51377"
                           yFract="0.78342831"
                           z3="7.74473"
                           zFract="0.34918567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80513"
                           xFract="0.78713816"
                           y3="1.27706"
                           yFract="0.28473263"
                           z3="7.75069"
                           zFract="0.34944377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08894"
                           xFract="0.78703857"
                           y3="3.51272"
                           yFract="0.78319421"
                           z3="8.0679"
                           zFract="0.35696184"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51914"
                           xFract="0.35359393"
                           y3="1.20139"
                           yFract="0.26786128"
                           z3="11.9430"
                           zFract="0.5538321"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35784"
                           xFract="0.95101851"
                           y3="4.24506"
                           yFract="0.94647635"
                           z3="8.92582"
                           zFract="0.3925279"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14279"
                           xFract="0.44137721"
                           y3="-0.24413"
                           yFract="-0.0544311"
                           z3="8.43143"
                           zFract="0.39176315"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.42552"
                           xFract="0.45827791"
                           y3="1.83658"
                           yFract="0.40948291"
                           z3="10.7484"
                           zFract="0.49383099"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04056"
                           xFract="0.95047925"
                           y3="1.95689"
                           yFract="0.43630717"
                           z3="8.76216"
                           zFract="0.39243392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06053"
                           xFract="0.13734329"
                           y3="0.60946"
                           yFract="0.13588488"
                           z3="5.30575"
                           zFract="0.2460859"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34709"
                           xFract="0.13747215"
                           y3="2.84785"
                           yFract="0.63495514"
                           z3="5.54299"
                           zFract="0.24982093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64184"
                           xFract="0.63678314"
                           y3="0.60588"
                           yFract="0.13508669"
                           z3="5.5449"
                           zFract="0.2499193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92901"
                           xFract="0.63665676"
                           y3="2.84763"
                           yFract="0.63490609"
                           z3="5.70388"
                           zFract="0.24995703"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22113"
                           xFract="0.28766249"
                           y3="1.27628"
                           yFract="0.28455872"
                           z3="7.58551"
                           zFract="0.34911306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50332"
                           xFract="0.28694095"
                           y3="3.51472"
                           yFract="0.78364013"
                           z3="7.74454"
                           zFract="0.34917305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80497"
                           xFract="0.78683735"
                           y3="1.27949"
                           yFract="0.28527442"
                           z3="7.74937"
                           zFract="0.34937793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08787"
                           xFract="0.78682393"
                           y3="3.51279"
                           yFract="0.78320981"
                           z3="8.0682"
                           zFract="0.35697896"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51708"
                           xFract="0.3531668"
                           y3="1.20165"
                           yFract="0.26791925"
                           z3="11.94383"
                           zFract="0.55387674"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35878"
                           xFract="0.95120912"
                           y3="4.24498"
                           yFract="0.94645851"
                           z3="8.9259"
                           zFract="0.3925291"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14231"
                           xFract="0.44120445"
                           y3="-0.24341"
                           yFract="-0.05427057"
                           z3="8.43224"
                           zFract="0.39180152"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.43119"
                           xFract="0.45887875"
                           y3="1.84104"
                           yFract="0.41047731"
                           z3="10.75767"
                           zFract="0.49424425"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04153"
                           xFract="0.95044244"
                           y3="1.95891"
                           yFract="0.43675754"
                           z3="8.76398"
                           zFract="0.39251356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06312"
                           xFract="0.13782624"
                           y3="0.60962"
                           yFract="0.13592056"
                           z3="5.30373"
                           zFract="0.24598292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34817"
                           xFract="0.13743439"
                           y3="2.85007"
                           yFract="0.63545011"
                           z3="5.54261"
                           zFract="0.24979619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64304"
                           xFract="0.63691296"
                           y3="0.6068"
                           yFract="0.13529181"
                           z3="5.54756"
                           zFract="0.25003972"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92881"
                           xFract="0.63629713"
                           y3="2.85052"
                           yFract="0.63555044"
                           z3="5.70332"
                           zFract="0.24992638"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22322"
                           xFract="0.2876956"
                           y3="1.27962"
                           yFract="0.2853034"
                           z3="7.58524"
                           zFract="0.34908872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50484"
                           xFract="0.2870138"
                           y3="3.51671"
                           yFract="0.78408381"
                           z3="7.74415"
                           zFract="0.34914695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80462"
                           xFract="0.78620549"
                           y3="1.28457"
                           yFract="0.28640705"
                           z3="7.74661"
                           zFract="0.34924033"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08562"
                           xFract="0.78637117"
                           y3="3.51295"
                           yFract="0.78324549"
                           z3="8.06884"
                           zFract="0.35701536"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51276"
                           xFract="0.35227053"
                           y3="1.2022"
                           yFract="0.26804188"
                           z3="11.94557"
                           zFract="0.55397033"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36075"
                           xFract="0.95160886"
                           y3="4.24481"
                           yFract="0.94642061"
                           z3="8.92609"
                           zFract="0.39253265"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.14129"
                           xFract="0.44084066"
                           y3="-0.24191"
                           yFract="-0.05393613"
                           z3="8.43394"
                           zFract="0.39188211"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44308"
                           xFract="0.46014122"
                           y3="1.85037"
                           yFract="0.41255752"
                           z3="10.77709"
                           zFract="0.49511001"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04356"
                           xFract="0.95036399"
                           y3="1.96315"
                           yFract="0.43770289"
                           z3="8.76779"
                           zFract="0.39268027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0640"
                           xFract="0.13785754"
                           y3="0.61087"
                           yFract="0.13619925"
                           z3="5.3042"
                           zFract="0.24600045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34812"
                           xFract="0.13734587"
                           y3="2.85078"
                           yFract="0.63560841"
                           z3="5.5424"
                           zFract="0.24978524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64457"
                           xFract="0.63706215"
                           y3="0.60812"
                           yFract="0.13558612"
                           z3="5.54843"
                           zFract="0.25007412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92944"
                           xFract="0.63633674"
                           y3="2.85126"
                           yFract="0.63571543"
                           z3="5.70252"
                           zFract="0.24988561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22314"
                           xFract="0.28753797"
                           y3="1.2809"
                           yFract="0.28558879"
                           z3="7.58602"
                           zFract="0.34912359"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50615"
                           xFract="0.28702605"
                           y3="3.51888"
                           yFract="0.78456764"
                           z3="7.74454"
                           zFract="0.34915793"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80509"
                           xFract="0.78635077"
                           y3="1.28408"
                           yFract="0.2862978"
                           z3="7.74686"
                           zFract="0.34925158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08522"
                           xFract="0.7862794"
                           y3="3.51308"
                           yFract="0.78327447"
                           z3="8.06941"
                           zFract="0.35704317"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5113"
                           xFract="0.35185166"
                           y3="1.20343"
                           yFract="0.26831612"
                           z3="11.94452"
                           zFract="0.55392298"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36088"
                           xFract="0.95145296"
                           y3="4.24644"
                           yFract="0.94678403"
                           z3="8.92533"
                           zFract="0.39249372"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13989"
                           xFract="0.44036675"
                           y3="-0.24008"
                           yFract="-0.05352811"
                           z3="8.43506"
                           zFract="0.39193591"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.44948"
                           xFract="0.46081766"
                           y3="1.85542"
                           yFract="0.41368347"
                           z3="10.79075"
                           zFract="0.49572717"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04417"
                           xFract="0.95027646"
                           y3="1.9650"
                           yFract="0.43811537"
                           z3="8.76824"
                           zFract="0.39269663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06459"
                           xFract="0.13787942"
                           y3="0.6117"
                           yFract="0.13638431"
                           z3="5.30452"
                           zFract="0.24601245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.13728787"
                           y3="2.85125"
                           yFract="0.6357132"
                           z3="5.54227"
                           zFract="0.24977842"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6456"
                           xFract="0.63716354"
                           y3="0.6090"
                           yFract="0.13578232"
                           z3="5.54902"
                           zFract="0.2500975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92987"
                           xFract="0.63636434"
                           y3="2.85176"
                           yFract="0.63582691"
                           z3="5.70198"
                           zFract="0.24985807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22309"
                           xFract="0.2874339"
                           y3="1.28175"
                           yFract="0.28577831"
                           z3="7.58654"
                           zFract="0.34914684"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50702"
                           xFract="0.28703432"
                           y3="3.52032"
                           yFract="0.7848887"
                           z3="7.7448"
                           zFract="0.34916528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80541"
                           xFract="0.78644929"
                           y3="1.28375"
                           yFract="0.28622423"
                           z3="7.74703"
                           zFract="0.34925922"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08495"
                           xFract="0.78621721"
                           y3="3.51317"
                           yFract="0.78329454"
                           z3="8.06978"
                           zFract="0.35706124"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51033"
                           xFract="0.35157195"
                           y3="1.20426"
                           yFract="0.26850118"
                           z3="11.94382"
                           zFract="0.55389139"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36097"
                           xFract="0.9513493"
                           y3="4.24753"
                           yFract="0.94702706"
                           z3="8.92483"
                           zFract="0.39246807"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13895"
                           xFract="0.44004953"
                           y3="-0.23886"
                           yFract="-0.0532561"
                           z3="8.43582"
                           zFract="0.39197241"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45378"
                           xFract="0.46127248"
                           y3="1.85881"
                           yFract="0.4144393"
                           z3="10.7999"
                           zFract="0.49614052"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04457"
                           xFract="0.95021496"
                           y3="1.96625"
                           yFract="0.43839407"
                           z3="8.76854"
                           zFract="0.39270754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06493"
                           xFract="0.13784964"
                           y3="0.61256"
                           yFract="0.13657606"
                           z3="5.30514"
                           zFract="0.24603927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34801"
                           xFract="0.13723908"
                           y3="2.85155"
                           yFract="0.63578009"
                           z3="5.54228"
                           zFract="0.24977862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64645"
                           xFract="0.63723791"
                           y3="0.60981"
                           yFract="0.13596292"
                           z3="5.54926"
                           zFract="0.25010501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93033"
                           xFract="0.63642884"
                           y3="2.85198"
                           yFract="0.63587596"
                           z3="5.70157"
                           zFract="0.24983704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2229"
                           xFract="0.28733719"
                           y3="1.28229"
                           yFract="0.28589871"
                           z3="7.58711"
                           zFract="0.34917336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50765"
                           xFract="0.28703839"
                           y3="3.52138"
                           yFract="0.78512504"
                           z3="7.7450"
                           zFract="0.34917112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80577"
                           xFract="0.78660218"
                           y3="1.2830"
                           yFract="0.28605701"
                           z3="7.74759"
                           zFract="0.34928584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08495"
                           xFract="0.78617612"
                           y3="3.51354"
                           yFract="0.78337703"
                           z3="8.07009"
                           zFract="0.35707524"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50854"
                           xFract="0.35122923"
                           y3="1.20423"
                           yFract="0.26849449"
                           z3="11.94436"
                           zFract="0.55392206"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36073"
                           xFract="0.95116963"
                           y3="4.24873"
                           yFract="0.94729461"
                           z3="8.92431"
                           zFract="0.39244224"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13823"
                           xFract="0.43978483"
                           y3="-0.23773"
                           yFract="-0.05300416"
                           z3="8.43645"
                           zFract="0.39200231"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.45841"
                           xFract="0.46177554"
                           y3="1.86234"
                           yFract="0.41522635"
                           z3="10.80623"
                           zFract="0.49641972"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04467"
                           xFract="0.95015655"
                           y3="1.96695"
                           yFract="0.43855014"
                           z3="8.7684"
                           zFract="0.39269948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06597"
                           xFract="0.13776528"
                           y3="0.61513"
                           yFract="0.13714906"
                           z3="5.30701"
                           zFract="0.24612014"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34779"
                           xFract="0.13709882"
                           y3="2.85243"
                           yFract="0.63597629"
                           z3="5.54232"
                           zFract="0.24977967"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64901"
                           xFract="0.63746073"
                           y3="0.61226"
                           yFract="0.13650917"
                           z3="5.54997"
                           zFract="0.25012701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93173"
                           xFract="0.6366262"
                           y3="2.85264"
                           yFract="0.63602312"
                           z3="5.70036"
                           zFract="0.24977485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22235"
                           xFract="0.28704983"
                           y3="1.28392"
                           yFract="0.28626213"
                           z3="7.58881"
                           zFract="0.34925238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50953"
                           xFract="0.287052"
                           y3="3.52453"
                           yFract="0.78582736"
                           z3="7.74559"
                           zFract="0.34918825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80685"
                           xFract="0.78706198"
                           y3="1.28074"
                           yFract="0.28555312"
                           z3="7.74927"
                           zFract="0.34936571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08495"
                           xFract="0.78605395"
                           y3="3.51464"
                           yFract="0.78362229"
                           z3="8.07101"
                           zFract="0.35711678"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50318"
                           xFract="0.35020076"
                           y3="1.20416"
                           yFract="0.26847888"
                           z3="11.94598"
                           zFract="0.55401403"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36002"
                           xFract="0.95063143"
                           y3="4.25234"
                           yFract="0.94809949"
                           z3="8.92275"
                           zFract="0.39236471"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13605"
                           xFract="0.43898354"
                           y3="-0.23431"
                           yFract="-0.05224163"
                           z3="8.43836"
                           zFract="0.39209294"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.4723"
                           xFract="0.46328251"
                           y3="1.87295"
                           yFract="0.41759195"
                           z3="10.8252"
                           zFract="0.49725635"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04495"
                           xFract="0.94997523"
                           y3="1.96907"
                           yFract="0.43902281"
                           z3="8.76799"
                           zFract="0.3926758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06647"
                           xFract="0.137722"
                           y3="0.61639"
                           yFract="0.13742999"
                           z3="5.30792"
                           zFract="0.2461595"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34768"
                           xFract="0.13702979"
                           y3="2.85286"
                           yFract="0.63607217"
                           z3="5.54234"
                           zFract="0.24978021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65025"
                           xFract="0.6375683"
                           y3="0.61345"
                           yFract="0.13677449"
                           z3="5.55031"
                           zFract="0.25013747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93241"
                           xFract="0.63672101"
                           y3="2.85297"
                           yFract="0.63609669"
                           z3="5.69976"
                           zFract="0.24974405"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22208"
                           xFract="0.28690878"
                           y3="1.28472"
                           yFract="0.2864405"
                           z3="7.58964"
                           zFract="0.34929095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51045"
                           xFract="0.28705883"
                           y3="3.52607"
                           yFract="0.78617072"
                           z3="7.74589"
                           zFract="0.34919717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80738"
                           xFract="0.78728661"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="7.75009"
                           zFract="0.34940468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08495"
                           xFract="0.78599397"
                           y3="3.51518"
                           yFract="0.78374269"
                           z3="8.07146"
                           zFract="0.3571371"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50056"
                           xFract="0.34969868"
                           y3="1.20412"
                           yFract="0.26846996"
                           z3="11.94678"
                           zFract="0.55405937"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35967"
                           xFract="0.9503683"
                           y3="4.2541"
                           yFract="0.9484919"
                           z3="8.92199"
                           zFract="0.39232694"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13498"
                           xFract="0.43859231"
                           y3="-0.23265"
                           yFract="-0.05187152"
                           z3="8.4393"
                           zFract="0.39213758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.47909"
                           xFract="0.46401992"
                           y3="1.87813"
                           yFract="0.41874688"
                           z3="10.83447"
                           zFract="0.49766518"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04509"
                           xFract="0.94988679"
                           y3="1.97011"
                           yFract="0.43925469"
                           z3="8.76779"
                           zFract="0.39266423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06699"
                           xFract="0.1377359"
                           y3="0.61717"
                           yFract="0.1376039"
                           z3="5.30864"
                           zFract="0.24619065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34809"
                           xFract="0.1370502"
                           y3="2.85339"
                           yFract="0.63619034"
                           z3="5.54292"
                           zFract="0.24980549"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65072"
                           xFract="0.63756031"
                           y3="0.61434"
                           yFract="0.13697292"
                           z3="5.55018"
                           zFract="0.2501285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93284"
                           xFract="0.63676305"
                           y3="2.85334"
                           yFract="0.63617919"
                           z3="5.69999"
                           zFract="0.24975303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22252"
                           xFract="0.28690611"
                           y3="1.28551"
                           yFract="0.28661663"
                           z3="7.59027"
                           zFract="0.34931807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51086"
                           xFract="0.28716586"
                           y3="3.52582"
                           yFract="0.78611498"
                           z3="7.74565"
                           zFract="0.34918509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80749"
                           xFract="0.78726345"
                           y3="1.28004"
                           yFract="0.28539705"
                           z3="7.75088"
                           zFract="0.34944094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08455"
                           xFract="0.78577892"
                           y3="3.51642"
                           yFract="0.78401916"
                           z3="8.07148"
                           zFract="0.35713712"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.4988"
                           xFract="0.34931621"
                           y3="1.2045"
                           yFract="0.26855469"
                           z3="11.94671"
                           zFract="0.55406052"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3589"
                           xFract="0.95006728"
                           y3="4.25547"
                           yFract="0.94879736"
                           z3="8.92193"
                           zFract="0.39232405"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13484"
                           xFract="0.43842309"
                           y3="-0.23137"
                           yFract="-0.05158613"
                           z3="8.44021"
                           zFract="0.39217875"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.48493"
                           xFract="0.46465473"
                           y3="1.88258"
                           yFract="0.41973905"
                           z3="10.84358"
                           zFract="0.49807043"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04465"
                           xFract="0.94976841"
                           y3="1.97041"
                           yFract="0.43932158"
                           z3="8.76739"
                           zFract="0.39264614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06853"
                           xFract="0.13777486"
                           y3="0.6195"
                           yFract="0.13812339"
                           z3="5.31081"
                           zFract="0.24628463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34932"
                           xFract="0.13711362"
                           y3="2.85496"
                           yFract="0.63654038"
                           z3="5.54467"
                           zFract="0.24988183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65213"
                           xFract="0.63753637"
                           y3="0.61701"
                           yFract="0.13756823"
                           z3="5.54979"
                           zFract="0.25010159"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93412"
                           xFract="0.63688612"
                           y3="2.85446"
                           yFract="0.6364289"
                           z3="5.70068"
                           zFract="0.24978"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22385"
                           xFract="0.28689669"
                           y3="1.28791"
                           yFract="0.28715174"
                           z3="7.59215"
                           zFract="0.34939887"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51207"
                           xFract="0.28748308"
                           y3="3.52507"
                           yFract="0.78594776"
                           z3="7.74494"
                           zFract="0.34914937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80782"
                           xFract="0.78719398"
                           y3="1.28124"
                           yFract="0.2856646"
                           z3="7.75325"
                           zFract="0.34954973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08337"
                           xFract="0.78513764"
                           y3="3.52014"
                           yFract="0.78484857"
                           z3="8.07157"
                           zFract="0.35713856"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49351"
                           xFract="0.34816689"
                           y3="1.20564"
                           yFract="0.26880886"
                           z3="11.94652"
                           zFract="0.55406492"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35659"
                           xFract="0.94916533"
                           y3="4.25957"
                           yFract="0.94971149"
                           z3="8.92176"
                           zFract="0.39231585"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13439"
                           xFract="0.43791183"
                           y3="-0.22755"
                           yFract="-0.05073443"
                           z3="8.44296"
                           zFract="0.39230333"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.50245"
                           xFract="0.46655695"
                           y3="1.89595"
                           yFract="0.42272002"
                           z3="10.87089"
                           zFract="0.4992852"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04333"
                           xFract="0.94941215"
                           y3="1.97132"
                           yFract="0.43952447"
                           z3="8.7662"
                           zFract="0.39259232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07161"
                           xFract="0.13785276"
                           y3="0.62416"
                           yFract="0.13916239"
                           z3="5.31515"
                           zFract="0.24647259"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35177"
                           xFract="0.13723743"
                           y3="2.85811"
                           yFract="0.6372427"
                           z3="5.54816"
                           zFract="0.25003405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65495"
                           xFract="0.63748738"
                           y3="0.62236"
                           yFract="0.13876106"
                           z3="5.54901"
                           zFract="0.25004774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9367"
                           xFract="0.63713502"
                           y3="2.85671"
                           yFract="0.63693056"
                           z3="5.70206"
                           zFract="0.24983387"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2265"
                           xFract="0.28687702"
                           y3="1.2927"
                           yFract="0.28821971"
                           z3="7.59591"
                           zFract="0.3495605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51449"
                           xFract="0.28811864"
                           y3="3.52356"
                           yFract="0.78561109"
                           z3="7.74353"
                           zFract="0.34907843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80848"
                           xFract="0.78705613"
                           y3="1.28363"
                           yFract="0.28619747"
                           z3="7.75799"
                           zFract="0.34976732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0810"
                           xFract="0.78385315"
                           y3="3.52758"
                           yFract="0.78650738"
                           z3="8.07174"
                           zFract="0.35714099"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48293"
                           xFract="0.34586825"
                           y3="1.20792"
                           yFract="0.26931721"
                           z3="11.94614"
                           zFract="0.55407372"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35198"
                           xFract="0.94736116"
                           y3="4.26779"
                           yFract="0.95154422"
                           z3="8.92143"
                           zFract="0.39229986"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13351"
                           xFract="0.43689208"
                           y3="-0.2199"
                           yFract="-0.04902879"
                           z3="8.44844"
                           zFract="0.39255147"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5375"
                           xFract="0.47036333"
                           y3="1.92269"
                           yFract="0.42868195"
                           z3="10.92553"
                           zFract="0.50171566"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04068"
                           xFract="0.94869658"
                           y3="1.97315"
                           yFract="0.43993249"
                           z3="8.76382"
                           zFract="0.39248469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06988"
                           xFract="0.13780928"
                           y3="0.62154"
                           yFract="0.13857823"
                           z3="5.31271"
                           zFract="0.24636691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35039"
                           xFract="0.13716722"
                           y3="2.85634"
                           yFract="0.63684807"
                           z3="5.5462"
                           zFract="0.24994858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65337"
                           xFract="0.6375151"
                           y3="0.61936"
                           yFract="0.13809218"
                           z3="5.54945"
                           zFract="0.25007805"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93525"
                           xFract="0.63699463"
                           y3="2.85545"
                           yFract="0.63664963"
                           z3="5.70128"
                           zFract="0.24980338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22501"
                           xFract="0.28688772"
                           y3="1.29001"
                           yFract="0.28761995"
                           z3="7.5938"
                           zFract="0.34946981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51313"
                           xFract="0.28776242"
                           y3="3.5244"
                           yFract="0.78579837"
                           z3="7.74432"
                           zFract="0.3491182"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80811"
                           xFract="0.78713343"
                           y3="1.28229"
                           yFract="0.28589871"
                           z3="7.75533"
                           zFract="0.34964521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08233"
                           xFract="0.78457452"
                           y3="3.5234"
                           yFract="0.78557541"
                           z3="8.07164"
                           zFract="0.35713942"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48887"
                           xFract="0.34715878"
                           y3="1.20664"
                           yFract="0.26903182"
                           z3="11.94635"
                           zFract="0.55406862"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35457"
                           xFract="0.94837387"
                           y3="4.26318"
                           yFract="0.95051637"
                           z3="8.92162"
                           zFract="0.39230905"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1340"
                           xFract="0.43746438"
                           y3="-0.2242"
                           yFract="-0.04998751"
                           z3="8.44536"
                           zFract="0.39241202"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.51781"
                           xFract="0.46822484"
                           y3="1.90767"
                           yFract="0.4253331"
                           z3="10.89484"
                           zFract="0.50035054"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04217"
                           xFract="0.94909904"
                           y3="1.97212"
                           yFract="0.43970284"
                           z3="8.76516"
                           zFract="0.39254529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07082"
                           xFract="0.13802877"
                           y3="0.6212"
                           yFract="0.13850243"
                           z3="5.31227"
                           zFract="0.24634402"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35161"
                           xFract="0.1372165"
                           y3="2.85802"
                           yFract="0.63722264"
                           z3="5.54728"
                           zFract="0.24999317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6527"
                           xFract="0.63735114"
                           y3="0.61967"
                           yFract="0.1381613"
                           z3="5.54894"
                           zFract="0.25005542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93576"
                           xFract="0.63694996"
                           y3="2.85674"
                           yFract="0.63693725"
                           z3="5.70279"
                           zFract="0.24987095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22568"
                           xFract="0.28689508"
                           y3="1.29111"
                           yFract="0.28786521"
                           z3="7.59422"
                           zFract="0.34948584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51184"
                           xFract="0.28753857"
                           y3="3.52417"
                           yFract="0.78574709"
                           z3="7.74508"
                           zFract="0.34915814"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80784"
                           xFract="0.78664364"
                           y3="1.28623"
                           yFract="0.28677717"
                           z3="7.75502"
                           zFract="0.34962479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08149"
                           xFract="0.78424109"
                           y3="3.52494"
                           yFract="0.78591877"
                           z3="8.0715"
                           zFract="0.35713267"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48849"
                           xFract="0.34679323"
                           y3="1.20927"
                           yFract="0.2696182"
                           z3="11.94353"
                           zFract="0.55393237"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35401"
                           xFract="0.94827783"
                           y3="4.26307"
                           yFract="0.95049185"
                           z3="8.92285"
                           zFract="0.39236884"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13497"
                           xFract="0.43758638"
                           y3="-0.22361"
                           yFract="-0.04985597"
                           z3="8.44595"
                           zFract="0.39243605"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52513"
                           xFract="0.46900917"
                           y3="1.91335"
                           yFract="0.42659951"
                           z3="10.91286"
                           zFract="0.50116957"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04115"
                           xFract="0.94881077"
                           y3="1.97294"
                           yFract="0.43988567"
                           z3="8.7647"
                           zFract="0.39252518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07081"
                           xFract="0.13802684"
                           y3="0.6212"
                           yFract="0.13850243"
                           z3="5.31227"
                           zFract="0.24634405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.13721567"
                           y3="2.85801"
                           yFract="0.63722041"
                           z3="5.54727"
                           zFract="0.24999275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6527"
                           xFract="0.63735225"
                           y3="0.61966"
                           yFract="0.13815907"
                           z3="5.54894"
                           zFract="0.25005544"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93576"
                           xFract="0.63695107"
                           y3="2.85673"
                           yFract="0.63693502"
                           z3="5.70277"
                           zFract="0.24987002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22567"
                           xFract="0.28689426"
                           y3="1.2911"
                           yFract="0.28786298"
                           z3="7.59422"
                           zFract="0.34948589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51185"
                           xFract="0.28754051"
                           y3="3.52417"
                           yFract="0.78574709"
                           z3="7.74508"
                           zFract="0.34915811"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80784"
                           xFract="0.78664697"
                           y3="1.2862"
                           yFract="0.28677048"
                           z3="7.75503"
                           zFract="0.34962531"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0815"
                           xFract="0.78424413"
                           y3="3.52493"
                           yFract="0.78591654"
                           z3="8.0715"
                           zFract="0.35713266"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48849"
                           xFract="0.34679545"
                           y3="1.20925"
                           yFract="0.26961375"
                           z3="11.94355"
                           zFract="0.55393334"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35402"
                           xFract="0.94827976"
                           y3="4.26307"
                           yFract="0.95049185"
                           z3="8.92284"
                           zFract="0.39236834"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13496"
                           xFract="0.43758555"
                           y3="-0.22362"
                           yFract="-0.0498582"
                           z3="8.44595"
                           zFract="0.3924361"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.52507"
                           xFract="0.46900202"
                           y3="1.91331"
                           yFract="0.42659059"
                           z3="10.91272"
                           zFract="0.50116321"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04116"
                           xFract="0.94881381"
                           y3="1.97293"
                           yFract="0.43988344"
                           z3="8.7647"
                           zFract="0.39252516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07146"
                           xFract="0.13828245"
                           y3="0.62003"
                           yFract="0.13824156"
                           z3="5.31078"
                           zFract="0.24627387"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35281"
                           xFract="0.1372408"
                           y3="2.85989"
                           yFract="0.63763957"
                           z3="5.54807"
                           zFract="0.25002383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65129"
                           xFract="0.63712186"
                           y3="0.61928"
                           yFract="0.13807434"
                           z3="5.5484"
                           zFract="0.25003468"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93618"
                           xFract="0.63687567"
                           y3="2.85814"
                           yFract="0.63724939"
                           z3="5.70462"
                           zFract="0.24995368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22568"
                           xFract="0.28683066"
                           y3="1.29169"
                           yFract="0.28799452"
                           z3="7.59412"
                           zFract="0.34948016"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50907"
                           xFract="0.28688977"
                           y3="3.52519"
                           yFract="0.78597451"
                           z3="7.74713"
                           zFract="0.34926109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80717"
                           xFract="0.78601988"
                           y3="1.29068"
                           yFract="0.28776934"
                           z3="7.75356"
                           zFract="0.34955045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08128"
                           xFract="0.78408387"
                           y3="3.52599"
                           yFract="0.78615288"
                           z3="8.07135"
                           zFract="0.35712445"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48545"
                           xFract="0.34612443"
                           y3="1.2100"
                           yFract="0.26978096"
                           z3="11.94362"
                           zFract="0.55394416"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35416"
                           xFract="0.94848119"
                           y3="4.2615"
                           yFract="0.9501418"
                           z3="8.92453"
                           zFract="0.39245024"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13639"
                           xFract="0.43792532"
                           y3="-0.22419"
                           yFract="-0.04998528"
                           z3="8.44558"
                           zFract="0.39241548"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.53472"
                           xFract="0.47007688"
                           y3="1.92043"
                           yFract="0.42817806"
                           z3="10.92662"
                           zFract="0.50177885"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.04021"
                           xFract="0.94850909"
                           y3="1.97402"
                           yFract="0.44012646"
                           z3="8.7645"
                           zFract="0.39251666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07202"
                           xFract="0.13850177"
                           y3="0.61903"
                           yFract="0.1380186"
                           z3="5.30951"
                           zFract="0.24621405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35384"
                           xFract="0.13726223"
                           y3="2.86149"
                           yFract="0.63799631"
                           z3="5.54875"
                           zFract="0.25005025"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65009"
                           xFract="0.63692652"
                           y3="0.61895"
                           yFract="0.13800077"
                           z3="5.54794"
                           zFract="0.25001701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93654"
                           xFract="0.6368131"
                           y3="2.85933"
                           yFract="0.63751472"
                           z3="5.70619"
                           zFract="0.25002468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22568"
                           xFract="0.28677624"
                           y3="1.29218"
                           yFract="0.28810377"
                           z3="7.59403"
                           zFract="0.34947509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5067"
                           xFract="0.28633496"
                           y3="3.52606"
                           yFract="0.78616849"
                           z3="7.74887"
                           zFract="0.34934851"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80661"
                           xFract="0.78548736"
                           y3="1.2945"
                           yFract="0.28862104"
                           z3="7.75232"
                           zFract="0.34948722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0811"
                           xFract="0.78395023"
                           y3="3.52688"
                           yFract="0.78635131"
                           z3="8.07122"
                           zFract="0.35711735"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48286"
                           xFract="0.34555263"
                           y3="1.21064"
                           yFract="0.26992366"
                           z3="11.94368"
                           zFract="0.5539534"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35429"
                           xFract="0.94865515"
                           y3="4.26016"
                           yFract="0.94984304"
                           z3="8.92597"
                           zFract="0.39252"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13761"
                           xFract="0.4382156"
                           y3="-0.22468"
                           yFract="-0.05009453"
                           z3="8.44527"
                           zFract="0.39239816"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54293"
                           xFract="0.47099107"
                           y3="1.92649"
                           yFract="0.4295292"
                           z3="10.93846"
                           zFract="0.50230329"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03941"
                           xFract="0.94825225"
                           y3="1.97494"
                           yFract="0.44033159"
                           z3="8.76433"
                           zFract="0.39250941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07116"
                           xFract="0.13830775"
                           y3="0.61928"
                           yFract="0.13807434"
                           z3="5.30905"
                           zFract="0.24619442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35372"
                           xFract="0.13723237"
                           y3="2.86155"
                           yFract="0.63800969"
                           z3="5.5484"
                           zFract="0.250034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64978"
                           xFract="0.63684438"
                           y3="0.61915"
                           yFract="0.13804536"
                           z3="5.54796"
                           zFract="0.25001851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93673"
                           xFract="0.6368565"
                           y3="2.85927"
                           yFract="0.63750134"
                           z3="5.70649"
                           zFract="0.25003838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22422"
                           xFract="0.28654063"
                           y3="1.29176"
                           yFract="0.28801013"
                           z3="7.59341"
                           zFract="0.34945078"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50495"
                           xFract="0.28566455"
                           y3="3.52905"
                           yFract="0.78683513"
                           z3="7.75113"
                           zFract="0.34945513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80579"
                           xFract="0.78539991"
                           y3="1.29386"
                           yFract="0.28847835"
                           z3="7.75139"
                           zFract="0.34944681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08247"
                           xFract="0.78416511"
                           y3="3.52733"
                           yFract="0.78645164"
                           z3="8.07111"
                           zFract="0.35710746"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48129"
                           xFract="0.34514803"
                           y3="1.21155"
                           yFract="0.27012655"
                           z3="11.94322"
                           zFract="0.55393472"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35462"
                           xFract="0.94875338"
                           y3="4.25985"
                           yFract="0.94977392"
                           z3="8.92668"
                           zFract="0.39255304"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13801"
                           xFract="0.43835957"
                           y3="-0.22528"
                           yFract="-0.05022831"
                           z3="8.44428"
                           zFract="0.39235133"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.54853"
                           xFract="0.47162502"
                           y3="1.93053"
                           yFract="0.43042996"
                           z3="10.94744"
                           zFract="0.50270379"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0391"
                           xFract="0.94811013"
                           y3="1.97568"
                           yFract="0.44049658"
                           z3="8.76434"
                           zFract="0.39250954"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07055"
                           xFract="0.13816982"
                           y3="0.61946"
                           yFract="0.13811448"
                           z3="5.30871"
                           zFract="0.24617985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35363"
                           xFract="0.13721053"
                           y3="2.86159"
                           yFract="0.6380186"
                           z3="5.54814"
                           zFract="0.25002193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64955"
                           xFract="0.63678436"
                           y3="0.61929"
                           yFract="0.13807657"
                           z3="5.54797"
                           zFract="0.25001941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93686"
                           xFract="0.63688608"
                           y3="2.85923"
                           yFract="0.63749242"
                           z3="5.7067"
                           zFract="0.25004797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22318"
                           xFract="0.28637289"
                           y3="1.29146"
                           yFract="0.28794324"
                           z3="7.59297"
                           zFract="0.34943353"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50371"
                           xFract="0.28518826"
                           y3="3.53118"
                           yFract="0.78731004"
                           z3="7.75273"
                           zFract="0.34953059"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80521"
                           xFract="0.78533887"
                           y3="1.2934"
                           yFract="0.28837578"
                           z3="7.75072"
                           zFract="0.34941766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08345"
                           xFract="0.78431792"
                           y3="3.52766"
                           yFract="0.78652522"
                           z3="8.07103"
                           zFract="0.35710031"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48017"
                           xFract="0.34485931"
                           y3="1.2122"
                           yFract="0.27027148"
                           z3="11.9429"
                           zFract="0.55392178"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35486"
                           xFract="0.94882532"
                           y3="4.25962"
                           yFract="0.94972264"
                           z3="8.92719"
                           zFract="0.39257678"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13829"
                           xFract="0.43846146"
                           y3="-0.22571"
                           yFract="-0.05032418"
                           z3="8.44358"
                           zFract="0.39231824"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.55252"
                           xFract="0.47207544"
                           y3="1.93342"
                           yFract="0.43107431"
                           z3="10.95385"
                           zFract="0.50298968"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03887"
                           xFract="0.94800792"
                           y3="1.9762"
                           yFract="0.44061251"
                           z3="8.76435"
                           zFract="0.39250981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07035"
                           xFract="0.13812449"
                           y3="0.61952"
                           yFract="0.13812785"
                           z3="5.3086"
                           zFract="0.24617514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.13720251"
                           y3="2.86161"
                           yFract="0.63802306"
                           z3="5.54806"
                           zFract="0.25001821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64948"
                           xFract="0.63676528"
                           y3="0.61934"
                           yFract="0.13808772"
                           z3="5.54797"
                           zFract="0.25001953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9369"
                           xFract="0.63689492"
                           y3="2.85922"
                           yFract="0.63749019"
                           z3="5.70677"
                           zFract="0.25005117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22283"
                           xFract="0.28631522"
                           y3="1.29137"
                           yFract="0.28792318"
                           z3="7.59282"
                           zFract="0.34942762"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5033"
                           xFract="0.28503125"
                           y3="3.53188"
                           yFract="0.78746611"
                           z3="7.75326"
                           zFract="0.34955559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80502"
                           xFract="0.7853188"
                           y3="1.29325"
                           yFract="0.28834234"
                           z3="7.7505"
                           zFract="0.34940809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08377"
                           xFract="0.78436868"
                           y3="3.52776"
                           yFract="0.78654752"
                           z3="8.07101"
                           zFract="0.35709828"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47981"
                           xFract="0.34476528"
                           y3="1.21242"
                           yFract="0.27032053"
                           z3="11.94279"
                           zFract="0.55391726"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35494"
                           xFract="0.94884856"
                           y3="4.25955"
                           yFract="0.94970703"
                           z3="8.92735"
                           zFract="0.39258421"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13838"
                           xFract="0.43849441"
                           y3="-0.22585"
                           yFract="-0.0503554"
                           z3="8.44334"
                           zFract="0.3923069"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.55383"
                           xFract="0.4722243"
                           y3="1.93436"
                           yFract="0.43128389"
                           z3="10.95596"
                           zFract="0.50308381"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0388"
                           xFract="0.9479755"
                           y3="1.97637"
                           yFract="0.44065042"
                           z3="8.76435"
                           zFract="0.39250973"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06888"
                           xFract="0.13775034"
                           y3="0.62033"
                           yFract="0.13830845"
                           z3="5.30896"
                           zFract="0.246195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35297"
                           xFract="0.13720066"
                           y3="2.86053"
                           yFract="0.63778227"
                           z3="5.54749"
                           zFract="0.24999496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64943"
                           xFract="0.63670452"
                           y3="0.6198"
                           yFract="0.13819028"
                           z3="5.54807"
                           zFract="0.25002362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93611"
                           xFract="0.63678995"
                           y3="2.85879"
                           yFract="0.63739432"
                           z3="5.70664"
                           zFract="0.25004804"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22155"
                           xFract="0.28603888"
                           y3="1.29163"
                           yFract="0.28798115"
                           z3="7.59202"
                           zFract="0.34939316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50467"
                           xFract="0.28522948"
                           y3="3.53248"
                           yFract="0.78759989"
                           z3="7.75338"
                           zFract="0.34955629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80389"
                           xFract="0.78524916"
                           y3="1.29191"
                           yFract="0.28804358"
                           z3="7.75033"
                           zFract="0.34940557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08372"
                           xFract="0.7844723"
                           y3="3.52674"
                           yFract="0.7863201"
                           z3="8.07021"
                           zFract="0.3570624"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48009"
                           xFract="0.34462506"
                           y3="1.21417"
                           yFract="0.27071071"
                           z3="11.94154"
                           zFract="0.55385459"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35464"
                           xFract="0.94863841"
                           y3="4.26092"
                           yFract="0.95001249"
                           z3="8.92896"
                           zFract="0.3926587"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13842"
                           xFract="0.43853324"
                           y3="-0.22613"
                           yFract="-0.05041783"
                           z3="8.44263"
                           zFract="0.39227377"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.55688"
                           xFract="0.47257628"
                           y3="1.9365"
                           yFract="0.43176102"
                           z3="10.96346"
                           zFract="0.50342506"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03842"
                           xFract="0.94787094"
                           y3="1.97665"
                           yFract="0.44071285"
                           z3="8.76401"
                           zFract="0.39249432"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06873"
                           xFract="0.13771134"
                           y3="0.62042"
                           yFract="0.13832852"
                           z3="5.3090"
                           zFract="0.24619717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35291"
                           xFract="0.13720127"
                           y3="2.86042"
                           yFract="0.63775774"
                           z3="5.54743"
                           zFract="0.24999249"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64942"
                           xFract="0.63669703"
                           y3="0.61985"
                           yFract="0.13820143"
                           z3="5.54808"
                           zFract="0.25002404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93603"
                           xFract="0.63677892"
                           y3="2.85875"
                           yFract="0.6373854"
                           z3="5.70663"
                           zFract="0.25004787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22141"
                           xFract="0.28600959"
                           y3="1.29165"
                           yFract="0.28798561"
                           z3="7.59194"
                           zFract="0.34938976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50481"
                           xFract="0.28524988"
                           y3="3.53254"
                           yFract="0.78761326"
                           z3="7.75339"
                           zFract="0.34955626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80377"
                           xFract="0.78524151"
                           y3="1.29177"
                           yFract="0.28801236"
                           z3="7.75031"
                           zFract="0.34940521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08371"
                           xFract="0.78448147"
                           y3="3.52664"
                           yFract="0.7862978"
                           z3="8.07013"
                           zFract="0.35705883"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48012"
                           xFract="0.34461086"
                           y3="1.21435"
                           yFract="0.27075084"
                           z3="11.94141"
                           zFract="0.55384808"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3546"
                           xFract="0.94861513"
                           y3="4.26106"
                           yFract="0.9500437"
                           z3="8.92912"
                           zFract="0.39266612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13842"
                           xFract="0.43853657"
                           y3="-0.22616"
                           yFract="-0.05042451"
                           z3="8.44255"
                           zFract="0.39227005"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.55719"
                           xFract="0.47261289"
                           y3="1.93671"
                           yFract="0.43180784"
                           z3="10.96422"
                           zFract="0.50345965"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03838"
                           xFract="0.94786099"
                           y3="1.97667"
                           yFract="0.44071731"
                           z3="8.76398"
                           zFract="0.39249299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06769"
                           xFract="0.13746253"
                           y3="0.62085"
                           yFract="0.13842439"
                           z3="5.30929"
                           zFract="0.24621313"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35241"
                           xFract="0.13719235"
                           y3="2.85963"
                           yFract="0.6375816"
                           z3="5.54704"
                           zFract="0.24997686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64924"
                           xFract="0.63664558"
                           y3="0.6200"
                           yFract="0.13823487"
                           z3="5.54808"
                           zFract="0.25002431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93518"
                           xFract="0.63663569"
                           y3="2.85856"
                           yFract="0.63734304"
                           z3="5.70643"
                           zFract="0.25004121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22078"
                           xFract="0.28585003"
                           y3="1.29199"
                           yFract="0.28806141"
                           z3="7.59134"
                           zFract="0.34936272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50601"
                           xFract="0.28552186"
                           y3="3.53218"
                           yFract="0.787533"
                           z3="7.75288"
                           zFract="0.34952935"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80292"
                           xFract="0.7851838"
                           y3="1.29081"
                           yFract="0.28779832"
                           z3="7.75046"
                           zFract="0.34941634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08354"
                           xFract="0.78453301"
                           y3="3.52588"
                           yFract="0.78612835"
                           z3="8.06949"
                           zFract="0.35703041"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47925"
                           xFract="0.34439713"
                           y3="1.21476"
                           yFract="0.27084225"
                           z3="11.94184"
                           zFract="0.55387018"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35417"
                           xFract="0.94840538"
                           y3="4.2622"
                           yFract="0.95029787"
                           z3="8.93026"
                           zFract="0.39271921"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13845"
                           xFract="0.43854681"
                           y3="-0.2262"
                           yFract="-0.05043343"
                           z3="8.44218"
                           zFract="0.39225258"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.56035"
                           xFract="0.47298614"
                           y3="1.93885"
                           yFract="0.43228498"
                           z3="10.96796"
                           zFract="0.5036233"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03804"
                           xFract="0.94779859"
                           y3="1.97664"
                           yFract="0.44071062"
                           z3="8.76367"
                           zFract="0.39247941"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06668"
                           xFract="0.13722173"
                           y3="0.62126"
                           yFract="0.1385158"
                           z3="5.30957"
                           zFract="0.24622856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35193"
                           xFract="0.13718507"
                           y3="2.85886"
                           yFract="0.63740992"
                           z3="5.54667"
                           zFract="0.24996208"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64906"
                           xFract="0.63659412"
                           y3="0.62015"
                           yFract="0.13826832"
                           z3="5.54807"
                           zFract="0.2500241"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93436"
                           xFract="0.63649716"
                           y3="2.85838"
                           yFract="0.6373029"
                           z3="5.70623"
                           zFract="0.25003444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22017"
                           xFract="0.28569545"
                           y3="1.29232"
                           yFract="0.28813499"
                           z3="7.59077"
                           zFract="0.34933705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50717"
                           xFract="0.28578499"
                           y3="3.53183"
                           yFract="0.78745496"
                           z3="7.7524"
                           zFract="0.34950396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80209"
                           xFract="0.78512662"
                           y3="1.28988"
                           yFract="0.28759097"
                           z3="7.7506"
                           zFract="0.34942689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08337"
                           xFract="0.78458233"
                           y3="3.52514"
                           yFract="0.78596336"
                           z3="8.06887"
                           zFract="0.35700291"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47842"
                           xFract="0.34419113"
                           y3="1.21517"
                           yFract="0.27093367"
                           z3="11.94226"
                           zFract="0.55389169"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35374"
                           xFract="0.94820008"
                           y3="4.2633"
                           yFract="0.95054313"
                           z3="8.93136"
                           zFract="0.39277048"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13849"
                           xFract="0.4385601"
                           y3="-0.22625"
                           yFract="-0.05044458"
                           z3="8.44183"
                           zFract="0.39223605"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.56342"
                           xFract="0.47334976"
                           y3="1.94092"
                           yFract="0.4327465"
                           z3="10.97158"
                           zFract="0.50378166"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0377"
                           xFract="0.94773619"
                           y3="1.97661"
                           yFract="0.44070393"
                           z3="8.76338"
                           zFract="0.39246677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06626"
                           xFract="0.13716941"
                           y3="0.6210"
                           yFract="0.13845783"
                           z3="5.30956"
                           zFract="0.24622973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.13712127"
                           y3="2.85886"
                           yFract="0.63740992"
                           z3="5.54659"
                           zFract="0.24995927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64856"
                           xFract="0.63654188"
                           y3="0.61975"
                           yFract="0.13817913"
                           z3="5.54789"
                           zFract="0.25001773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9338"
                           xFract="0.63637001"
                           y3="2.85855"
                           yFract="0.63734081"
                           z3="5.70595"
                           zFract="0.25002257"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22024"
                           xFract="0.28570343"
                           y3="1.29237"
                           yFract="0.28814614"
                           z3="7.59053"
                           zFract="0.34932545"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50686"
                           xFract="0.28580613"
                           y3="3.5311"
                           yFract="0.7872922"
                           z3="7.75187"
                           zFract="0.34948108"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80177"
                           xFract="0.78511474"
                           y3="1.28943"
                           yFract="0.28749064"
                           z3="7.75101"
                           zFract="0.34944789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08361"
                           xFract="0.78461874"
                           y3="3.52523"
                           yFract="0.78598343"
                           z3="8.06876"
                           zFract="0.35699688"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47844"
                           xFract="0.34414058"
                           y3="1.21566"
                           yFract="0.27104292"
                           z3="11.94242"
                           zFract="0.55389836"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35331"
                           xFract="0.94809252"
                           y3="4.26352"
                           yFract="0.95059218"
                           z3="8.93147"
                           zFract="0.39277654"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1386"
                           xFract="0.43856471"
                           y3="-0.2261"
                           yFract="-0.05041114"
                           z3="8.44169"
                           zFract="0.39222888"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.56489"
                           xFract="0.47352733"
                           y3="1.94188"
                           yFract="0.43296055"
                           z3="10.97372"
                           zFract="0.50387672"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03739"
                           xFract="0.94771624"
                           y3="1.97625"
                           yFract="0.44062366"
                           z3="8.76317"
                           zFract="0.39245836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0650"
                           xFract="0.13701355"
                           y3="0.62021"
                           yFract="0.1382817"
                           z3="5.30954"
                           zFract="0.24623375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35062"
                           xFract="0.13693292"
                           y3="2.85885"
                           yFract="0.63740769"
                           z3="5.54637"
                           zFract="0.24995174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64706"
                           xFract="0.63638627"
                           y3="0.61854"
                           yFract="0.13790935"
                           z3="5.54735"
                           zFract="0.24999861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9321"
                           xFract="0.63598804"
                           y3="2.85903"
                           yFract="0.63744783"
                           z3="5.7051"
                           zFract="0.2499866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22044"
                           xFract="0.28572433"
                           y3="1.29253"
                           yFract="0.28818181"
                           z3="7.58983"
                           zFract="0.3492916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50594"
                           xFract="0.28587261"
                           y3="3.5289"
                           yFract="0.78680169"
                           z3="7.75029"
                           zFract="0.34941291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8008"
                           xFract="0.78507936"
                           y3="1.28806"
                           yFract="0.28718518"
                           z3="7.75224"
                           zFract="0.34951097"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08432"
                           xFract="0.78472379"
                           y3="3.52552"
                           yFract="0.78604809"
                           z3="8.06843"
                           zFract="0.35697878"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47851"
                           xFract="0.34398863"
                           y3="1.21715"
                           yFract="0.27137512"
                           z3="11.9429"
                           zFract="0.5539183"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35202"
                           xFract="0.94776982"
                           y3="4.26418"
                           yFract="0.95073933"
                           z3="8.9318"
                           zFract="0.39279472"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13893"
                           xFract="0.43857964"
                           y3="-0.22566"
                           yFract="-0.05031304"
                           z3="8.44129"
                           zFract="0.39220833"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.56932"
                           xFract="0.47406503"
                           y3="1.94475"
                           yFract="0.43360044"
                           z3="10.98012"
                           zFract="0.5041609"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03646"
                           xFract="0.94765417"
                           y3="1.97519"
                           yFract="0.44038733"
                           z3="8.76254"
                           zFract="0.39243311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06445"
                           xFract="0.13694942"
                           y3="0.61983"
                           yFract="0.13819697"
                           z3="5.30941"
                           zFract="0.24622984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34976"
                           xFract="0.13675333"
                           y3="2.85897"
                           yFract="0.63743445"
                           z3="5.54613"
                           zFract="0.2499427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64637"
                           xFract="0.6363084"
                           y3="0.61804"
                           yFract="0.13779787"
                           z3="5.54702"
                           zFract="0.24998588"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93163"
                           xFract="0.63594049"
                           y3="2.85864"
                           yFract="0.63736087"
                           z3="5.70494"
                           zFract="0.24998106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22025"
                           xFract="0.28577867"
                           y3="1.29171"
                           yFract="0.28799898"
                           z3="7.58986"
                           zFract="0.34929493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50519"
                           xFract="0.28576426"
                           y3="3.52857"
                           yFract="0.78672811"
                           z3="7.75019"
                           zFract="0.34941092"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80111"
                           xFract="0.78509931"
                           y3="1.28842"
                           yFract="0.28726545"
                           z3="7.75232"
                           zFract="0.34951325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08364"
                           xFract="0.78459899"
                           y3="3.52546"
                           yFract="0.78603471"
                           z3="8.06864"
                           zFract="0.35699075"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47895"
                           xFract="0.34397596"
                           y3="1.21803"
                           yFract="0.27157133"
                           z3="11.9429"
                           zFract="0.55391556"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35183"
                           xFract="0.94781528"
                           y3="4.26344"
                           yFract="0.95057434"
                           z3="8.93153"
                           zFract="0.39278377"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13888"
                           xFract="0.43856553"
                           y3="-0.22562"
                           yFract="-0.05030412"
                           z3="8.44058"
                           zFract="0.39217494"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.57107"
                           xFract="0.47428563"
                           y3="1.94581"
                           yFract="0.43383678"
                           z3="10.98324"
                           zFract="0.50430118"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03614"
                           xFract="0.94764672"
                           y3="1.9747"
                           yFract="0.44027808"
                           z3="8.76211"
                           zFract="0.39241458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06409"
                           xFract="0.1369087"
                           y3="0.61957"
                           yFract="0.138139"
                           z3="5.30932"
                           zFract="0.24622707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3492"
                           xFract="0.13663618"
                           y3="2.85905"
                           yFract="0.63745229"
                           z3="5.54597"
                           zFract="0.24993664"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64591"
                           xFract="0.63625612"
                           y3="0.61771"
                           yFract="0.1377243"
                           z3="5.54681"
                           zFract="0.24997786"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93131"
                           xFract="0.63590861"
                           y3="2.85837"
                           yFract="0.63730067"
                           z3="5.70484"
                           zFract="0.24997772"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22012"
                           xFract="0.28581351"
                           y3="1.29117"
                           yFract="0.28787859"
                           z3="7.58988"
                           zFract="0.34929715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50469"
                           xFract="0.28569203"
                           y3="3.52835"
                           yFract="0.78667906"
                           z3="7.75012"
                           zFract="0.34940942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80132"
                           xFract="0.78511214"
                           y3="1.28867"
                           yFract="0.28732119"
                           z3="7.75238"
                           zFract="0.34951505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08318"
                           xFract="0.7845145"
                           y3="3.52542"
                           yFract="0.78602579"
                           z3="8.06879"
                           zFract="0.35699921"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47924"
                           xFract="0.3439665"
                           y3="1.21862"
                           yFract="0.27170288"
                           z3="11.9429"
                           zFract="0.55391374"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35171"
                           xFract="0.9478465"
                           y3="4.26295"
                           yFract="0.95046509"
                           z3="8.93134"
                           zFract="0.39277598"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13885"
                           xFract="0.43855751"
                           y3="-0.2256"
                           yFract="-0.05029966"
                           z3="8.44011"
                           zFract="0.39215283"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.57223"
                           xFract="0.47443104"
                           y3="1.94652"
                           yFract="0.43399508"
                           z3="10.98531"
                           zFract="0.50439425"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03592"
                           xFract="0.94764084"
                           y3="1.97437"
                           yFract="0.4402045"
                           z3="8.76182"
                           zFract="0.39240209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06336"
                           xFract="0.13682421"
                           y3="0.61906"
                           yFract="0.13802529"
                           z3="5.30915"
                           zFract="0.24622201"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34807"
                           xFract="0.13639884"
                           y3="2.85922"
                           yFract="0.63749019"
                           z3="5.54566"
                           zFract="0.249925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64499"
                           xFract="0.63615156"
                           y3="0.61705"
                           yFract="0.13757714"
                           z3="5.54638"
                           zFract="0.24996134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93069"
                           xFract="0.6358465"
                           y3="2.85785"
                           yFract="0.63718474"
                           z3="5.70464"
                           zFract="0.24997095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21987"
                           xFract="0.28588512"
                           y3="1.29009"
                           yFract="0.28763779"
                           z3="7.58992"
                           zFract="0.34930157"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50369"
                           xFract="0.28554868"
                           y3="3.5279"
                           yFract="0.78657873"
                           z3="7.74999"
                           zFract="0.34940693"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80174"
                           xFract="0.78514003"
                           y3="1.28915"
                           yFract="0.28742821"
                           z3="7.7525"
                           zFract="0.3495187"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08227"
                           xFract="0.78434746"
                           y3="3.52534"
                           yFract="0.78600796"
                           z3="8.06907"
                           zFract="0.35701518"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47983"
                           xFract="0.34394951"
                           y3="1.2198"
                           yFract="0.27196597"
                           z3="11.9429"
                           zFract="0.55391006"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35147"
                           xFract="0.94790894"
                           y3="4.26197"
                           yFract="0.95024659"
                           z3="8.93098"
                           zFract="0.39276133"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13878"
                           xFract="0.43853731"
                           y3="-0.22554"
                           yFract="-0.05028628"
                           z3="8.43916"
                           zFract="0.39210814"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.57456"
                           xFract="0.4747249"
                           y3="1.94793"
                           yFract="0.43430945"
                           z3="10.98946"
                           zFract="0.50458084"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03549"
                           xFract="0.9476299"
                           y3="1.97372"
                           yFract="0.44005957"
                           z3="8.76125"
                           zFract="0.39237754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06313"
                           xFract="0.1367953"
                           y3="0.61892"
                           yFract="0.13799408"
                           z3="5.30909"
                           zFract="0.24622008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34771"
                           xFract="0.13633257"
                           y3="2.85919"
                           yFract="0.6374835"
                           z3="5.54557"
                           zFract="0.24992185"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6447"
                           xFract="0.63611215"
                           y3="0.6169"
                           yFract="0.1375437"
                           z3="5.54628"
                           zFract="0.24995771"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93047"
                           xFract="0.63582951"
                           y3="2.85762"
                           yFract="0.63713345"
                           z3="5.70461"
                           zFract="0.24997055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21977"
                           xFract="0.285898"
                           y3="1.2898"
                           yFract="0.28757313"
                           z3="7.58988"
                           zFract="0.34930045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50334"
                           xFract="0.28549323"
                           y3="3.52779"
                           yFract="0.78655421"
                           z3="7.74996"
                           zFract="0.34940671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8018"
                           xFract="0.78513942"
                           y3="1.28926"
                           yFract="0.28745273"
                           z3="7.75243"
                           zFract="0.34951504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08202"
                           xFract="0.78431023"
                           y3="3.52524"
                           yFract="0.78598566"
                           z3="8.06914"
                           zFract="0.35701936"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47978"
                           xFract="0.34391541"
                           y3="1.22002"
                           yFract="0.27201502"
                           z3="11.94314"
                           zFract="0.55392116"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35142"
                           xFract="0.94794037"
                           y3="4.2616"
                           yFract="0.9501641"
                           z3="8.93083"
                           zFract="0.39275502"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13867"
                           xFract="0.43851938"
                           y3="-0.22557"
                           yFract="-0.05029297"
                           z3="8.4389"
                           zFract="0.39209625"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5756"
                           xFract="0.47485488"
                           y3="1.94857"
                           yFract="0.43445214"
                           z3="10.99059"
                           zFract="0.50463005"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03539"
                           xFract="0.94763056"
                           y3="1.97354"
                           yFract="0.44001944"
                           z3="8.76112"
                           zFract="0.392372"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06245"
                           xFract="0.13671048"
                           y3="0.6185"
                           yFract="0.13790044"
                           z3="5.30891"
                           zFract="0.24621426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34663"
                           xFract="0.13613266"
                           y3="2.85911"
                           yFract="0.63746566"
                           z3="5.54531"
                           zFract="0.24991284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64384"
                           xFract="0.63599587"
                           y3="0.61645"
                           yFract="0.13744337"
                           z3="5.5460"
                           zFract="0.24994774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9298"
                           xFract="0.6357755"
                           y3="2.85694"
                           yFract="0.63698184"
                           z3="5.70451"
                           zFract="0.24996891"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21948"
                           xFract="0.28593745"
                           y3="1.28894"
                           yFract="0.28738139"
                           z3="7.58978"
                           zFract="0.34929801"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5023"
                           xFract="0.28533104"
                           y3="3.52744"
                           yFract="0.78647617"
                           z3="7.74988"
                           zFract="0.34940653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80199"
                           xFract="0.7851395"
                           y3="1.28959"
                           yFract="0.28752631"
                           z3="7.75224"
                           zFract="0.34950498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08125"
                           xFract="0.78419136"
                           y3="3.52497"
                           yFract="0.78592546"
                           z3="8.06933"
                           zFract="0.357031"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47965"
                           xFract="0.34381364"
                           y3="1.22071"
                           yFract="0.27216886"
                           z3="11.94388"
                           zFract="0.55395527"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35126"
                           xFract="0.94803271"
                           y3="4.26049"
                           yFract="0.94991661"
                           z3="8.93038"
                           zFract="0.39273612"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13833"
                           xFract="0.43846364"
                           y3="-0.22566"
                           yFract="-0.05031304"
                           z3="8.43811"
                           zFract="0.39206013"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.57873"
                           xFract="0.47524676"
                           y3="1.95049"
                           yFract="0.43488023"
                           z3="10.9940"
                           zFract="0.5047786"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03508"
                           xFract="0.9476306"
                           y3="1.9730"
                           yFract="0.43989904"
                           z3="8.76071"
                           zFract="0.39235446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06107"
                           xFract="0.1365392"
                           y3="0.61764"
                           yFract="0.13770869"
                           z3="5.30854"
                           zFract="0.24620223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34447"
                           xFract="0.13573395"
                           y3="2.85894"
                           yFract="0.63742776"
                           z3="5.5448"
                           zFract="0.24989531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64212"
                           xFract="0.63576219"
                           y3="0.61556"
                           yFract="0.13724493"
                           z3="5.54543"
                           zFract="0.24992732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92846"
                           xFract="0.63566749"
                           y3="2.85558"
                           yFract="0.63667862"
                           z3="5.70433"
                           zFract="0.24996656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2189"
                           xFract="0.28601856"
                           y3="1.2872"
                           yFract="0.28699344"
                           z3="7.58958"
                           zFract="0.34929316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50022"
                           xFract="0.28500666"
                           y3="3.52674"
                           yFract="0.7863201"
                           z3="7.74971"
                           zFract="0.34940568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80237"
                           xFract="0.78513855"
                           y3="1.29026"
                           yFract="0.28767569"
                           z3="7.75185"
                           zFract="0.34948438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07972"
                           xFract="0.78395665"
                           y3="3.52442"
                           yFract="0.78580283"
                           z3="8.06971"
                           zFract="0.35705425"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47937"
                           xFract="0.34360847"
                           y3="1.22207"
                           yFract="0.27247209"
                           z3="11.94535"
                           zFract="0.55402312"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35094"
                           xFract="0.94821852"
                           y3="4.25826"
                           yFract="0.94941941"
                           z3="8.92947"
                           zFract="0.39269786"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13765"
                           xFract="0.43835217"
                           y3="-0.22584"
                           yFract="-0.05035317"
                           z3="8.43654"
                           zFract="0.39198837"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.58498"
                           xFract="0.47602748"
                           y3="1.95434"
                           yFract="0.43573862"
                           z3="11.00082"
                           zFract="0.50507569"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03447"
                           xFract="0.94763372"
                           y3="1.97191"
                           yFract="0.43965602"
                           z3="8.7599"
                           zFract="0.39231985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06192"
                           xFract="0.13664466"
                           y3="0.61817"
                           yFract="0.13782686"
                           z3="5.30877"
                           zFract="0.24620974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34581"
                           xFract="0.13598079"
                           y3="2.85905"
                           yFract="0.63745229"
                           z3="5.54512"
                           zFract="0.24990635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64319"
                           xFract="0.63590797"
                           y3="0.61611"
                           yFract="0.13736756"
                           z3="5.54578"
                           zFract="0.24993982"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92929"
                           xFract="0.63573466"
                           y3="2.85642"
                           yFract="0.6368659"
                           z3="5.70444"
                           zFract="0.24996795"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21926"
                           xFract="0.28596821"
                           y3="1.28828"
                           yFract="0.28723423"
                           z3="7.5897"
                           zFract="0.34929598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50151"
                           xFract="0.2852083"
                           y3="3.52717"
                           yFract="0.78641597"
                           z3="7.74982"
                           zFract="0.34940643"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80213"
                           xFract="0.78513769"
                           y3="1.28985"
                           yFract="0.28758428"
                           z3="7.75209"
                           zFract="0.34949707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08067"
                           xFract="0.78410255"
                           y3="3.52476"
                           yFract="0.78587864"
                           z3="8.06947"
                           zFract="0.35703962"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47954"
                           xFract="0.34373574"
                           y3="1.22122"
                           yFract="0.27228257"
                           z3="11.94444"
                           zFract="0.55398114"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35113"
                           xFract="0.94810198"
                           y3="4.25964"
                           yFract="0.9497271"
                           z3="8.93003"
                           zFract="0.39272141"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13807"
                           xFract="0.43842115"
                           y3="-0.22573"
                           yFract="-0.05032864"
                           z3="8.43751"
                           zFract="0.39203271"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5811"
                           xFract="0.4755428"
                           y3="1.95195"
                           yFract="0.43520575"
                           z3="10.99659"
                           zFract="0.50489144"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03485"
                           xFract="0.94763278"
                           y3="1.97258"
                           yFract="0.4398054"
                           z3="8.7604"
                           zFract="0.39234121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06178"
                           xFract="0.13662537"
                           y3="0.6181"
                           yFract="0.13781125"
                           z3="5.3087"
                           zFract="0.24620696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34558"
                           xFract="0.13596854"
                           y3="2.85876"
                           yFract="0.63738763"
                           z3="5.54512"
                           zFract="0.24990749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64296"
                           xFract="0.63586017"
                           y3="0.61614"
                           yFract="0.13737425"
                           z3="5.54585"
                           zFract="0.24994373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92899"
                           xFract="0.6357022"
                           y3="2.85619"
                           yFract="0.63681462"
                           z3="5.70447"
                           zFract="0.24997061"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21919"
                           xFract="0.2859458"
                           y3="1.28836"
                           yFract="0.28725207"
                           z3="7.58948"
                           zFract="0.34928567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50128"
                           xFract="0.28517827"
                           y3="3.52704"
                           yFract="0.78638699"
                           z3="7.74974"
                           zFract="0.34940354"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80184"
                           xFract="0.7851105"
                           y3="1.28959"
                           yFract="0.28752631"
                           z3="7.75183"
                           zFract="0.34948608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08066"
                           xFract="0.78412727"
                           y3="3.52452"
                           yFract="0.78582513"
                           z3="8.06938"
                           zFract="0.35703581"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47963"
                           xFract="0.34371649"
                           y3="1.22155"
                           yFract="0.27235615"
                           z3="11.94465"
                           zFract="0.55399023"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35109"
                           xFract="0.94812535"
                           y3="4.25936"
                           yFract="0.94966467"
                           z3="8.92988"
                           zFract="0.39271493"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13773"
                           xFract="0.43837319"
                           y3="-0.22589"
                           yFract="-0.05036432"
                           z3="8.43752"
                           zFract="0.39203443"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5820"
                           xFract="0.47565682"
                           y3="1.95249"
                           yFract="0.43532615"
                           z3="10.99768"
                           zFract="0.50493933"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03485"
                           xFract="0.94763944"
                           y3="1.97252"
                           yFract="0.43979202"
                           z3="8.76047"
                           zFract="0.39234461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06136"
                           xFract="0.1365675"
                           y3="0.61789"
                           yFract="0.13776443"
                           z3="5.3085"
                           zFract="0.24619909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34488"
                           xFract="0.1359265"
                           y3="2.85792"
                           yFract="0.63720034"
                           z3="5.54513"
                           zFract="0.24991139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64228"
                           xFract="0.6357176"
                           y3="0.61624"
                           yFract="0.13739655"
                           z3="5.54604"
                           zFract="0.24995448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92808"
                           xFract="0.63560402"
                           y3="2.85549"
                           yFract="0.63665855"
                           z3="5.70455"
                           zFract="0.24997818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2190"
                           xFract="0.28588352"
                           y3="1.28859"
                           yFract="0.28730335"
                           z3="7.58882"
                           zFract="0.34925472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5006"
                           xFract="0.28509234"
                           y3="3.52663"
                           yFract="0.78629557"
                           z3="7.74951"
                           zFract="0.34939534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80094"
                           xFract="0.78502202"
                           y3="1.28882"
                           yFract="0.28735463"
                           z3="7.75105"
                           zFract="0.34945319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08063"
                           xFract="0.78420255"
                           y3="3.52379"
                           yFract="0.78566237"
                           z3="8.06911"
                           zFract="0.35702438"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.47988"
                           xFract="0.34365709"
                           y3="1.22252"
                           yFract="0.27257242"
                           z3="11.94527"
                           zFract="0.55401712"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35095"
                           xFract="0.94819379"
                           y3="4.2585"
                           yFract="0.94947292"
                           z3="8.92942"
                           zFract="0.39269508"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1367"
                           xFract="0.43822737"
                           y3="-0.22637"
                           yFract="-0.05047134"
                           z3="8.43752"
                           zFract="0.3920382"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5847"
                           xFract="0.47600111"
                           y3="1.95409"
                           yFract="0.43568288"
                           z3="11.00094"
                           zFract="0.50508257"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03487"
                           xFract="0.94766663"
                           y3="1.97231"
                           yFract="0.4397452"
                           z3="8.76068"
                           zFract="0.39235481"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0605"
                           xFract="0.13644788"
                           y3="0.61747"
                           yFract="0.13767079"
                           z3="5.3081"
                           zFract="0.24618341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34348"
                           xFract="0.13584464"
                           y3="2.85622"
                           yFract="0.63682131"
                           z3="5.54515"
                           zFract="0.24991921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64091"
                           xFract="0.63543275"
                           y3="0.61642"
                           yFract="0.13743668"
                           z3="5.54644"
                           zFract="0.249977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92627"
                           xFract="0.63540958"
                           y3="2.85409"
                           yFract="0.63634641"
                           z3="5.7047"
                           zFract="0.24999281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2186"
                           xFract="0.2857551"
                           y3="1.28905"
                           yFract="0.28740591"
                           z3="7.5875"
                           zFract="0.34919286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49924"
                           xFract="0.28491826"
                           y3="3.52583"
                           yFract="0.78611721"
                           z3="7.74905"
                           zFract="0.34937891"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79915"
                           xFract="0.784847"
                           y3="1.28728"
                           yFract="0.28701127"
                           z3="7.74948"
                           zFract="0.3493869"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08056"
                           xFract="0.78434894"
                           y3="3.52235"
                           yFract="0.78534131"
                           z3="8.06855"
                           zFract="0.35700059"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48039"
                           xFract="0.343538"
                           y3="1.22448"
                           yFract="0.27300942"
                           z3="11.94652"
                           zFract="0.55407131"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35068"
                           xFract="0.94833151"
                           y3="4.25679"
                           yFract="0.94909166"
                           z3="8.9285"
                           zFract="0.39265533"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13464"
                           xFract="0.43793573"
                           y3="-0.22733"
                           yFract="-0.05068538"
                           z3="8.43754"
                           zFract="0.39204669"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.59009"
                           xFract="0.47668776"
                           y3="1.95729"
                           yFract="0.43639635"
                           z3="11.00746"
                           zFract="0.50536909"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03489"
                           xFract="0.94771714"
                           y3="1.97189"
                           yFract="0.43965156"
                           z3="8.76109"
                           zFract="0.39237478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06025"
                           xFract="0.1364262"
                           y3="0.61723"
                           yFract="0.13761728"
                           z3="5.30799"
                           zFract="0.24617935"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34314"
                           xFract="0.13582"
                           y3="2.85585"
                           yFract="0.63673882"
                           z3="5.54505"
                           zFract="0.24991609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64062"
                           xFract="0.63539445"
                           y3="0.61626"
                           yFract="0.13740101"
                           z3="5.54646"
                           zFract="0.24997904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92579"
                           xFract="0.63533788"
                           y3="2.8539"
                           yFract="0.63630405"
                           z3="5.70472"
                           zFract="0.24999546"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2182"
                           xFract="0.28568887"
                           y3="1.28895"
                           yFract="0.28738362"
                           z3="7.58729"
                           zFract="0.34918428"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49937"
                           xFract="0.28496561"
                           y3="3.52563"
                           yFract="0.78607261"
                           z3="7.74889"
                           zFract="0.34937132"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79868"
                           xFract="0.78482388"
                           y3="1.28667"
                           yFract="0.28687527"
                           z3="7.74916"
                           zFract="0.34937419"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08017"
                           xFract="0.78431797"
                           y3="3.52195"
                           yFract="0.78525212"
                           z3="8.06835"
                           zFract="0.35699295"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48097"
                           xFract="0.34353907"
                           y3="1.22548"
                           yFract="0.27323238"
                           z3="11.9465"
                           zFract="0.55406703"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35052"
                           xFract="0.94833612"
                           y3="4.25647"
                           yFract="0.94902032"
                           z3="8.92832"
                           zFract="0.39264784"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13403"
                           xFract="0.43786334"
                           y3="-0.22774"
                           yFract="-0.05077679"
                           z3="8.4375"
                           zFract="0.39204725"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.59132"
                           xFract="0.47685003"
                           y3="1.95797"
                           yFract="0.43654796"
                           z3="11.00986"
                           zFract="0.50547757"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03481"
                           xFract="0.94772278"
                           y3="1.9717"
                           yFract="0.4396092"
                           z3="8.76118"
                           zFract="0.39237958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06008"
                           xFract="0.13641"
                           y3="0.61708"
                           yFract="0.13758383"
                           z3="5.30792"
                           zFract="0.24617679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34292"
                           xFract="0.13580302"
                           y3="2.85562"
                           yFract="0.63668754"
                           z3="5.54499"
                           zFract="0.24991428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64043"
                           xFract="0.63536994"
                           y3="0.61615"
                           yFract="0.13737648"
                           z3="5.54648"
                           zFract="0.24998072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92549"
                           xFract="0.63529321"
                           y3="2.85378"
                           yFract="0.63627729"
                           z3="5.70474"
                           zFract="0.24999747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21795"
                           xFract="0.28564832"
                           y3="1.28888"
                           yFract="0.28736801"
                           z3="7.58715"
                           zFract="0.34917852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49944"
                           xFract="0.28499358"
                           y3="3.5255"
                           yFract="0.78604363"
                           z3="7.74879"
                           zFract="0.34936662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79838"
                           xFract="0.7848092"
                           y3="1.28628"
                           yFract="0.28678831"
                           z3="7.74896"
                           zFract="0.34936628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07991"
                           xFract="0.78429547"
                           y3="3.5217"
                           yFract="0.78519638"
                           z3="8.06822"
                           zFract="0.35698799"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48134"
                           xFract="0.34354063"
                           y3="1.22611"
                           yFract="0.27337284"
                           z3="11.94649"
                           zFract="0.55406443"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35041"
                           xFract="0.94833707"
                           y3="4.25627"
                           yFract="0.94897572"
                           z3="8.9282"
                           zFract="0.39264284"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13364"
                           xFract="0.43781792"
                           y3="-0.22801"
                           yFract="-0.05083699"
                           z3="8.43748"
                           zFract="0.39204788"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.59211"
                           xFract="0.476955"
                           y3="1.9584"
                           yFract="0.43664384"
                           z3="11.0114"
                           zFract="0.50554718"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03476"
                           xFract="0.94772755"
                           y3="1.97157"
                           yFract="0.43958021"
                           z3="8.76124"
                           zFract="0.39238277"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05975"
                           xFract="0.13638063"
                           y3="0.61677"
                           yFract="0.13751472"
                           z3="5.30779"
                           zFract="0.24617213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34248"
                           xFract="0.13577126"
                           y3="2.85514"
                           yFract="0.63658052"
                           z3="5.54486"
                           zFract="0.24991023"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64005"
                           xFract="0.63531868"
                           y3="0.61595"
                           yFract="0.13733189"
                           z3="5.54652"
                           zFract="0.24998403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92488"
                           xFract="0.63520305"
                           y3="2.85353"
                           yFract="0.63622155"
                           z3="5.70477"
                           zFract="0.25000106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21745"
                           xFract="0.28556609"
                           y3="1.28875"
                           yFract="0.28733902"
                           z3="7.58688"
                           zFract="0.34916745"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4996"
                           xFract="0.28505228"
                           y3="3.52525"
                           yFract="0.78598789"
                           z3="7.74859"
                           zFract="0.34935715"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79777"
                           xFract="0.784779"
                           y3="1.28549"
                           yFract="0.28661218"
                           z3="7.74856"
                           zFract="0.3493505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0794"
                           xFract="0.7842524"
                           y3="3.5212"
                           yFract="0.7850849"
                           z3="8.06797"
                           zFract="0.35697851"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48209"
                           xFract="0.34354347"
                           y3="1.22739"
                           yFract="0.27365823"
                           z3="11.94647"
                           zFract="0.55405919"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3502"
                           xFract="0.948342"
                           y3="4.25586"
                           yFract="0.94888431"
                           z3="8.92796"
                           zFract="0.39263281"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13286"
                           xFract="0.43772599"
                           y3="-0.22854"
                           yFract="-0.05095516"
                           z3="8.43742"
                           zFract="0.39204819"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.59368"
                           xFract="0.4771619"
                           y3="1.95927"
                           yFract="0.43683781"
                           z3="11.01448"
                           zFract="0.50568642"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03466"
                           xFract="0.94773709"
                           y3="1.97131"
                           yFract="0.43952224"
                           z3="8.76136"
                           zFract="0.39238915"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05934"
                           xFract="0.13635134"
                           y3="0.61632"
                           yFract="0.13741438"
                           z3="5.30764"
                           zFract="0.24616699"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34212"
                           xFract="0.13572388"
                           y3="2.85494"
                           yFract="0.63653592"
                           z3="5.54459"
                           zFract="0.24989887"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63978"
                           xFract="0.63532757"
                           y3="0.6154"
                           yFract="0.13720926"
                           z3="5.54637"
                           zFract="0.24997866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92446"
                           xFract="0.63512185"
                           y3="2.85353"
                           yFract="0.63622155"
                           z3="5.70472"
                           zFract="0.24999991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21661"
                           xFract="0.28546478"
                           y3="1.2882"
                           yFract="0.2872164"
                           z3="7.58692"
                           zFract="0.34917268"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50012"
                           xFract="0.28518391"
                           y3="3.52497"
                           yFract="0.78592546"
                           z3="7.74837"
                           zFract="0.34934574"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79738"
                           xFract="0.78479801"
                           y3="1.28464"
                           yFract="0.28642266"
                           z3="7.74849"
                           zFract="0.34934974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07849"
                           xFract="0.78412423"
                           y3="3.52077"
                           yFract="0.78498903"
                           z3="8.06776"
                           zFract="0.35697195"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48225"
                           xFract="0.34345001"
                           y3="1.22851"
                           yFract="0.27390794"
                           z3="11.94693"
                           zFract="0.55407855"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34983"
                           xFract="0.94829601"
                           y3="4.25563"
                           yFract="0.94883303"
                           z3="8.9278"
                           zFract="0.39262672"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13222"
                           xFract="0.43767223"
                           y3="-0.22917"
                           yFract="-0.05109562"
                           z3="8.43732"
                           zFract="0.39204637"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.5960"
                           xFract="0.47746383"
                           y3="1.96059"
                           yFract="0.43713212"
                           z3="11.01718"
                           zFract="0.50580482"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03434"
                           xFract="0.94772077"
                           y3="1.9709"
                           yFract="0.43943083"
                           z3="8.76135"
                           zFract="0.39239028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0582"
                           xFract="0.13626977"
                           y3="0.61507"
                           yFract="0.13713568"
                           z3="5.30724"
                           zFract="0.24615351"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34114"
                           xFract="0.13559883"
                           y3="2.85436"
                           yFract="0.63640661"
                           z3="5.54384"
                           zFract="0.2498673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63905"
                           xFract="0.63535525"
                           y3="0.61388"
                           yFract="0.13687036"
                           z3="5.54595"
                           zFract="0.2499635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9233"
                           xFract="0.63489537"
                           y3="2.85355"
                           yFract="0.63622601"
                           z3="5.70458"
                           zFract="0.24999663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21428"
                           xFract="0.28518536"
                           y3="1.28666"
                           yFract="0.28687304"
                           z3="7.58701"
                           zFract="0.34918622"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50155"
                           xFract="0.28554811"
                           y3="3.52418"
                           yFract="0.78574932"
                           z3="7.74774"
                           zFract="0.34931323"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79629"
                           xFract="0.78485272"
                           y3="1.28225"
                           yFract="0.28588979"
                           z3="7.7483"
                           zFract="0.34934792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07594"
                           xFract="0.78376229"
                           y3="3.51959"
                           yFract="0.78472594"
                           z3="8.0672"
                           zFract="0.35695487"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48271"
                           xFract="0.34319465"
                           y3="1.23161"
                           yFract="0.27459912"
                           z3="11.9482"
                           zFract="0.55413192"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3488"
                           xFract="0.94816686"
                           y3="4.2550"
                           yFract="0.94869257"
                           z3="8.92735"
                           zFract="0.39260953"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13042"
                           xFract="0.43752082"
                           y3="-0.23094"
                           yFract="-0.05149026"
                           z3="8.43703"
                           zFract="0.39204085"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.60248"
                           xFract="0.47830567"
                           y3="1.96429"
                           yFract="0.43795707"
                           z3="11.02471"
                           zFract="0.50613498"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03345"
                           xFract="0.94767753"
                           y3="1.96974"
                           yFract="0.4391722"
                           z3="8.7613"
                           zFract="0.39239243"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05773"
                           xFract="0.13621112"
                           y3="0.61478"
                           yFract="0.13707103"
                           z3="5.30715"
                           zFract="0.24615111"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34102"
                           xFract="0.13558118"
                           y3="2.85431"
                           yFract="0.63639546"
                           z3="5.54379"
                           zFract="0.24986537"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63889"
                           xFract="0.63538318"
                           y3="0.61335"
                           yFract="0.13675219"
                           z3="5.54568"
                           zFract="0.24995212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9234"
                           xFract="0.63493469"
                           y3="2.85337"
                           yFract="0.63618588"
                           z3="5.70432"
                           zFract="0.24998438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21378"
                           xFract="0.28513978"
                           y3="1.2862"
                           yFract="0.28677048"
                           z3="7.58725"
                           zFract="0.34919975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50071"
                           xFract="0.28546679"
                           y3="3.52345"
                           yFract="0.78558656"
                           z3="7.74736"
                           zFract="0.34929896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79612"
                           xFract="0.78488094"
                           y3="1.2817"
                           yFract="0.28576716"
                           z3="7.74864"
                           zFract="0.34936536"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07592"
                           xFract="0.78379841"
                           y3="3.51923"
                           yFract="0.78464567"
                           z3="8.06726"
                           zFract="0.35695836"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48276"
                           xFract="0.34308104"
                           y3="1.23272"
                           yFract="0.2748466"
                           z3="11.94872"
                           zFract="0.55415444"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34812"
                           xFract="0.94807537"
                           y3="4.25464"
                           yFract="0.9486123"
                           z3="8.92704"
                           zFract="0.39259747"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.13017"
                           xFract="0.43753357"
                           y3="-0.23149"
                           yFract="-0.05161289"
                           z3="8.43736"
                           zFract="0.39205805"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.60504"
                           xFract="0.47863955"
                           y3="1.96574"
                           yFract="0.43828036"
                           z3="11.02711"
                           zFract="0.50623833"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0327"
                           xFract="0.94759473"
                           y3="1.96918"
                           yFract="0.43904734"
                           z3="8.76108"
                           zFract="0.39238516"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05665"
                           xFract="0.13607562"
                           y3="0.61412"
                           yFract="0.13692387"
                           z3="5.30695"
                           zFract="0.24614589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34076"
                           xFract="0.13554424"
                           y3="2.85419"
                           yFract="0.6363687"
                           z3="5.54369"
                           zFract="0.24986161"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6385"
                           xFract="0.63544439"
                           y3="0.61212"
                           yFract="0.13647795"
                           z3="5.54507"
                           zFract="0.24992654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92364"
                           xFract="0.63502663"
                           y3="2.85296"
                           yFract="0.63609446"
                           z3="5.70372"
                           zFract="0.24995608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21265"
                           xFract="0.28503904"
                           y3="1.28514"
                           yFract="0.28653414"
                           z3="7.58778"
                           zFract="0.34922977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49879"
                           xFract="0.28528107"
                           y3="3.52178"
                           yFract="0.78521422"
                           z3="7.74648"
                           zFract="0.3492658"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79572"
                           xFract="0.78494354"
                           y3="1.28044"
                           yFract="0.28548623"
                           z3="7.74942"
                           zFract="0.3494054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07587"
                           xFract="0.7838787"
                           y3="3.51842"
                           yFract="0.78446508"
                           z3="8.0674"
                           zFract="0.35696646"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48287"
                           xFract="0.34282021"
                           y3="1.23526"
                           yFract="0.27541292"
                           z3="11.94992"
                           zFract="0.55420646"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34658"
                           xFract="0.94786872"
                           y3="4.25382"
                           yFract="0.94842947"
                           z3="8.92632"
                           zFract="0.39256934"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12959"
                           xFract="0.43756027"
                           y3="-0.23274"
                           yFract="-0.05189159"
                           z3="8.4381"
                           zFract="0.3920967"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.6109"
                           xFract="0.47940262"
                           y3="1.96907"
                           yFract="0.43902281"
                           z3="11.0326"
                           zFract="0.50647471"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.03098"
                           xFract="0.94740548"
                           y3="1.96789"
                           yFract="0.43875972"
                           z3="8.76058"
                           zFract="0.3923687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05644"
                           xFract="0.13604724"
                           y3="0.61401"
                           yFract="0.13689935"
                           z3="5.30692"
                           zFract="0.24614527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34075"
                           xFract="0.13555453"
                           y3="2.85408"
                           yFract="0.63634418"
                           z3="5.5437"
                           zFract="0.24986229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63838"
                           xFract="0.63544563"
                           y3="0.6119"
                           yFract="0.1364289"
                           z3="5.54496"
                           zFract="0.24992206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92373"
                           xFract="0.63506402"
                           y3="2.85278"
                           yFract="0.63605433"
                           z3="5.7036"
                           zFract="0.24995046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21247"
                           xFract="0.28504312"
                           y3="1.28479"
                           yFract="0.2864561"
                           z3="7.58791"
                           zFract="0.349237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49827"
                           xFract="0.28522941"
                           y3="3.52134"
                           yFract="0.78511612"
                           z3="7.74632"
                           zFract="0.34926049"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79556"
                           xFract="0.78493038"
                           y3="1.28028"
                           yFract="0.28545056"
                           z3="7.74955"
                           zFract="0.34941225"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0758"
                           xFract="0.78388849"
                           y3="3.51821"
                           yFract="0.78441825"
                           z3="8.06744"
                           zFract="0.3569689"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48325"
                           xFract="0.34279372"
                           y3="1.23616"
                           yFract="0.27561358"
                           z3="11.94997"
                           zFract="0.55420622"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34619"
                           xFract="0.94781997"
                           y3="4.25358"
                           yFract="0.94837596"
                           z3="8.9262"
                           zFract="0.39256521"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12949"
                           xFract="0.43757647"
                           y3="-0.23306"
                           yFract="-0.05196294"
                           z3="8.43827"
                           zFract="0.39210554"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.61207"
                           xFract="0.47955774"
                           y3="1.96971"
                           yFract="0.43916551"
                           z3="11.03424"
                           zFract="0.50654759"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0305"
                           xFract="0.94734822"
                           y3="1.96757"
                           yFract="0.43868837"
                           z3="8.76048"
                           zFract="0.3923659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05582"
                           xFract="0.13596514"
                           y3="0.61367"
                           yFract="0.13682354"
                           z3="5.30685"
                           zFract="0.24614433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34071"
                           xFract="0.13558345"
                           y3="2.85375"
                           yFract="0.6362706"
                           z3="5.54373"
                           zFract="0.24986437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63803"
                           xFract="0.63545126"
                           y3="0.61124"
                           yFract="0.13628175"
                           z3="5.54465"
                           zFract="0.24990956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9240"
                           xFract="0.63517841"
                           y3="2.85222"
                           yFract="0.63592947"
                           z3="5.70323"
                           zFract="0.24993318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21193"
                           xFract="0.28505533"
                           y3="1.28374"
                           yFract="0.286222"
                           z3="7.58831"
                           zFract="0.34925917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49672"
                           xFract="0.28507746"
                           y3="3.52001"
                           yFract="0.78481958"
                           z3="7.74583"
                           zFract="0.34924408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79508"
                           xFract="0.784892"
                           y3="1.27979"
                           yFract="0.28534131"
                           z3="7.74993"
                           zFract="0.34943237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07561"
                           xFract="0.78392173"
                           y3="3.51758"
                           yFract="0.78427779"
                           z3="8.06756"
                           zFract="0.35697616"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48439"
                           xFract="0.34271536"
                           y3="1.23885"
                           yFract="0.27621335"
                           z3="11.95011"
                           zFract="0.55420504"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34504"
                           xFract="0.94767872"
                           y3="4.25285"
                           yFract="0.9482132"
                           z3="8.92585"
                           zFract="0.39255324"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12918"
                           xFract="0.43762538"
                           y3="-0.23404"
                           yFract="-0.05218144"
                           z3="8.43878"
                           zFract="0.39213212"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.61557"
                           xFract="0.48002448"
                           y3="1.9716"
                           yFract="0.4395869"
                           z3="11.03913"
                           zFract="0.5067649"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02906"
                           xFract="0.94717978"
                           y3="1.96658"
                           yFract="0.43846764"
                           z3="8.76015"
                           zFract="0.39235615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05459"
                           xFract="0.13580286"
                           y3="0.61299"
                           yFract="0.13667193"
                           z3="5.30671"
                           zFract="0.24614241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34064"
                           xFract="0.13564321"
                           y3="2.85309"
                           yFract="0.63612345"
                           z3="5.5438"
                           zFract="0.24986898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63731"
                           xFract="0.63545756"
                           y3="0.60993"
                           yFract="0.13598967"
                           z3="5.54402"
                           zFract="0.24988412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92452"
                           xFract="0.63540111"
                           y3="2.85112"
                           yFract="0.63568422"
                           z3="5.70249"
                           zFract="0.24989862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21084"
                           xFract="0.28507895"
                           y3="1.28163"
                           yFract="0.28575155"
                           z3="7.58909"
                           zFract="0.34930262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49362"
                           xFract="0.28477356"
                           y3="3.51735"
                           yFract="0.78422651"
                           z3="7.74485"
                           zFract="0.34921126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79412"
                           xFract="0.78481303"
                           y3="1.27883"
                           yFract="0.28512727"
                           z3="7.75068"
                           zFract="0.34947211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07522"
                           xFract="0.78398627"
                           y3="3.51632"
                           yFract="0.78399686"
                           z3="8.06779"
                           zFract="0.35699023"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48668"
                           xFract="0.34256056"
                           y3="1.24423"
                           yFract="0.27741287"
                           z3="11.95039"
                           zFract="0.55420265"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34274"
                           xFract="0.94739733"
                           y3="4.25138"
                           yFract="0.94788545"
                           z3="8.92513"
                           zFract="0.39252839"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12857"
                           xFract="0.43772513"
                           y3="-0.2360"
                           yFract="-0.05261844"
                           z3="8.43981"
                           zFract="0.39218572"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.62257"
                           xFract="0.48095575"
                           y3="1.9754"
                           yFract="0.44043415"
                           z3="11.04892"
                           zFract="0.50719995"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02618"
                           xFract="0.94684067"
                           y3="1.96462"
                           yFract="0.43803064"
                           z3="8.7595"
                           zFract="0.39233709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05526"
                           xFract="0.1358913"
                           y3="0.61336"
                           yFract="0.13675442"
                           z3="5.30679"
                           zFract="0.24614363"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34068"
                           xFract="0.13561207"
                           y3="2.85344"
                           yFract="0.63620148"
                           z3="5.54376"
                           zFract="0.24986639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6377"
                           xFract="0.6354541"
                           y3="0.61064"
                           yFract="0.13614797"
                           z3="5.54436"
                           zFract="0.24989784"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92424"
                           xFract="0.63528034"
                           y3="2.85172"
                           yFract="0.63581799"
                           z3="5.70289"
                           zFract="0.24991729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21143"
                           xFract="0.2850664"
                           y3="1.28277"
                           yFract="0.28600573"
                           z3="7.58867"
                           zFract="0.34927921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4953"
                           xFract="0.28493843"
                           y3="3.51879"
                           yFract="0.78454757"
                           z3="7.74538"
                           zFract="0.349229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79464"
                           xFract="0.78485581"
                           y3="1.27935"
                           yFract="0.2852432"
                           z3="7.75027"
                           zFract="0.34945041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07543"
                           xFract="0.78395135"
                           y3="3.5170"
                           yFract="0.78414847"
                           z3="8.06766"
                           zFract="0.35698236"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48544"
                           xFract="0.34264514"
                           y3="1.24131"
                           yFract="0.27676183"
                           z3="11.95024"
                           zFract="0.55420403"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34399"
                           xFract="0.94755014"
                           y3="4.25218"
                           yFract="0.94806382"
                           z3="8.92552"
                           zFract="0.39254183"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1289"
                           xFract="0.43767121"
                           y3="-0.23494"
                           yFract="-0.0523821"
                           z3="8.43925"
                           zFract="0.39215659"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.61878"
                           xFract="0.48045182"
                           y3="1.97334"
                           yFract="0.43997485"
                           z3="11.04361"
                           zFract="0.50696396"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02774"
                           xFract="0.94702343"
                           y3="1.96569"
                           yFract="0.43826921"
                           z3="8.75985"
                           zFract="0.3923473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05521"
                           xFract="0.13589385"
                           y3="0.61325"
                           yFract="0.1367299"
                           z3="5.30688"
                           zFract="0.2461482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34075"
                           xFract="0.13567447"
                           y3="2.8530"
                           yFract="0.63610338"
                           z3="5.54381"
                           zFract="0.24986928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63747"
                           xFract="0.63541519"
                           y3="0.61059"
                           yFract="0.13613683"
                           z3="5.54445"
                           zFract="0.24990283"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92427"
                           xFract="0.63533279"
                           y3="2.8513"
                           yFract="0.63572435"
                           z3="5.70289"
                           zFract="0.2499179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21129"
                           xFract="0.28513374"
                           y3="1.28192"
                           yFract="0.28581621"
                           z3="7.58881"
                           zFract="0.34928763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49497"
                           xFract="0.28493127"
                           y3="3.51828"
                           yFract="0.78443386"
                           z3="7.74541"
                           zFract="0.34923222"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79415"
                           xFract="0.78475663"
                           y3="1.27939"
                           yFract="0.28525212"
                           z3="7.75012"
                           zFract="0.34944468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07481"
                           xFract="0.78387258"
                           y3="3.51663"
                           yFract="0.78406598"
                           z3="8.06762"
                           zFract="0.35698288"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48586"
                           xFract="0.34256641"
                           y3="1.24275"
                           yFract="0.27708289"
                           z3="11.95054"
                           zFract="0.55421456"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34355"
                           xFract="0.94751505"
                           y3="4.25173"
                           yFract="0.94796349"
                           z3="8.9256"
                           zFract="0.39254762"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1287"
                           xFract="0.43769807"
                           y3="-0.23553"
                           yFract="-0.05251365"
                           z3="8.43928"
                           zFract="0.39215957"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.62086"
                           xFract="0.48072733"
                           y3="1.97448"
                           yFract="0.44022902"
                           z3="11.04593"
                           zFract="0.50706544"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02704"
                           xFract="0.94694141"
                           y3="1.96521"
                           yFract="0.43816219"
                           z3="8.75982"
                           zFract="0.39234871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05506"
                           xFract="0.13590261"
                           y3="0.61291"
                           yFract="0.13665409"
                           z3="5.30716"
                           zFract="0.2461624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34095"
                           xFract="0.13586196"
                           y3="2.85166"
                           yFract="0.63580462"
                           z3="5.54396"
                           zFract="0.24987802"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63677"
                           xFract="0.63529541"
                           y3="0.61045"
                           yFract="0.13610561"
                           z3="5.54471"
                           zFract="0.24991734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92437"
                           xFract="0.63549095"
                           y3="2.85005"
                           yFract="0.63544565"
                           z3="5.70288"
                           zFract="0.24991923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21087"
                           xFract="0.28533575"
                           y3="1.27937"
                           yFract="0.28524766"
                           z3="7.58924"
                           zFract="0.34931338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49399"
                           xFract="0.28491284"
                           y3="3.51674"
                           yFract="0.7840905"
                           z3="7.74549"
                           zFract="0.34924139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79267"
                           xFract="0.78445607"
                           y3="1.27952"
                           yFract="0.28528111"
                           z3="7.74965"
                           zFract="0.34942658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07293"
                           xFract="0.7836324"
                           y3="3.51552"
                           yFract="0.78381849"
                           z3="8.06749"
                           zFract="0.35698403"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48711"
                           xFract="0.34232717"
                           y3="1.24708"
                           yFract="0.2780483"
                           z3="11.95146"
                           zFract="0.5542471"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34223"
                           xFract="0.94740646"
                           y3="4.25041"
                           yFract="0.94766918"
                           z3="8.92586"
                           zFract="0.3925659"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12808"
                           xFract="0.43777811"
                           y3="-0.23733"
                           yFract="-0.05291497"
                           z3="8.43936"
                           zFract="0.39216813"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.62713"
                           xFract="0.48155856"
                           y3="1.97791"
                           yFract="0.44099377"
                           z3="11.05287"
                           zFract="0.50736884"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02494"
                           xFract="0.94669312"
                           y3="1.96379"
                           yFract="0.43784559"
                           z3="8.75971"
                           zFract="0.39235196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05477"
                           xFract="0.13592096"
                           y3="0.61224"
                           yFract="0.13650471"
                           z3="5.30771"
                           zFract="0.24619029"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34137"
                           xFract="0.1362397"
                           y3="2.84899"
                           yFract="0.63520931"
                           z3="5.54425"
                           zFract="0.24989494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63537"
                           xFract="0.63505806"
                           y3="0.61015"
                           yFract="0.13603872"
                           z3="5.54522"
                           zFract="0.24994593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92458"
                           xFract="0.6358092"
                           y3="2.84755"
                           yFract="0.63488825"
                           z3="5.70288"
                           zFract="0.2499228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21004"
                           xFract="0.2857417"
                           y3="1.27427"
                           yFract="0.28411057"
                           z3="7.59009"
                           zFract="0.34936437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49202"
                           xFract="0.28487517"
                           y3="3.51365"
                           yFract="0.78340156"
                           z3="7.74565"
                           zFract="0.34925978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78972"
                           xFract="0.78385687"
                           y3="1.27978"
                           yFract="0.28533908"
                           z3="7.74873"
                           zFract="0.34939128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06918"
                           xFract="0.78315397"
                           y3="3.5133"
                           yFract="0.78332352"
                           z3="8.06723"
                           zFract="0.3569863"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48962"
                           xFract="0.34185285"
                           y3="1.25572"
                           yFract="0.27997467"
                           z3="11.95329"
                           zFract="0.55431171"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33958"
                           xFract="0.94718845"
                           y3="4.24776"
                           yFract="0.94707834"
                           z3="8.92638"
                           zFract="0.39260249"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12685"
                           xFract="0.43793903"
                           y3="-0.24092"
                           yFract="-0.0537154"
                           z3="8.43951"
                           zFract="0.39218475"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.63966"
                           xFract="0.48322131"
                           y3="1.98475"
                           yFract="0.44251882"
                           z3="11.06677"
                           zFract="0.50797664"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02074"
                           xFract="0.94619767"
                           y3="1.96094"
                           yFract="0.43721015"
                           z3="8.75949"
                           zFract="0.39235846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05493"
                           xFract="0.13591191"
                           y3="0.6126"
                           yFract="0.13658497"
                           z3="5.30741"
                           zFract="0.24617508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34115"
                           xFract="0.13603835"
                           y3="2.85042"
                           yFract="0.63552815"
                           z3="5.5441"
                           zFract="0.24988611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63612"
                           xFract="0.63518529"
                           y3="0.61031"
                           yFract="0.1360744"
                           z3="5.54495"
                           zFract="0.24993077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92447"
                           xFract="0.63564022"
                           y3="2.84888"
                           yFract="0.63518479"
                           z3="5.70288"
                           zFract="0.2499209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21049"
                           xFract="0.2855255"
                           y3="1.2770"
                           yFract="0.28471925"
                           z3="7.58963"
                           zFract="0.34933682"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49307"
                           xFract="0.28489491"
                           y3="3.5153"
                           yFract="0.78376944"
                           z3="7.74556"
                           zFract="0.34924975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7913"
                           xFract="0.78417788"
                           y3="1.27964"
                           yFract="0.28530786"
                           z3="7.74922"
                           zFract="0.34941006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07119"
                           xFract="0.78341151"
                           y3="3.51448"
                           yFract="0.78358662"
                           z3="8.06737"
                           zFract="0.35698513"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48828"
                           xFract="0.34210689"
                           y3="1.2511"
                           yFract="0.2789446"
                           z3="11.95231"
                           zFract="0.55427708"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34099"
                           xFract="0.94730334"
                           y3="4.24918"
                           yFract="0.94739494"
                           z3="8.9261"
                           zFract="0.39258285"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12751"
                           xFract="0.43785339"
                           y3="-0.2390"
                           yFract="-0.05328731"
                           z3="8.43943"
                           zFract="0.39217587"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.63296"
                           xFract="0.48233249"
                           y3="1.98109"
                           yFract="0.44170279"
                           z3="11.05935"
                           zFract="0.50765223"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02298"
                           xFract="0.94646191"
                           y3="1.96246"
                           yFract="0.43754905"
                           z3="8.75961"
                           zFract="0.39235512"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05521"
                           xFract="0.13602713"
                           y3="0.61205"
                           yFract="0.13646235"
                           z3="5.30769"
                           zFract="0.2461884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34111"
                           xFract="0.13612168"
                           y3="2.8496"
                           yFract="0.63534532"
                           z3="5.5444"
                           zFract="0.24990174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63598"
                           xFract="0.63518488"
                           y3="0.61007"
                           yFract="0.13602089"
                           z3="5.54535"
                           zFract="0.24995043"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9243"
                           xFract="0.63564401"
                           y3="2.84855"
                           yFract="0.63511121"
                           z3="5.70308"
                           zFract="0.24993137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20959"
                           xFract="0.28542814"
                           y3="1.27631"
                           yFract="0.28456541"
                           z3="7.5898"
                           zFract="0.34934858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49254"
                           xFract="0.28479689"
                           y3="3.51526"
                           yFract="0.78376052"
                           z3="7.7461"
                           zFract="0.3492768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79036"
                           xFract="0.78409944"
                           y3="1.27871"
                           yFract="0.28510051"
                           z3="7.74872"
                           zFract="0.34939075"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07059"
                           xFract="0.78342657"
                           y3="3.5133"
                           yFract="0.78332352"
                           z3="8.06713"
                           zFract="0.35697752"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48846"
                           xFract="0.3418707"
                           y3="1.25354"
                           yFract="0.27948862"
                           z3="11.95353"
                           zFract="0.55433001"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3405"
                           xFract="0.94729746"
                           y3="4.24838"
                           yFract="0.94721657"
                           z3="8.92617"
                           zFract="0.3925889"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12653"
                           xFract="0.43779165"
                           y3="-0.24015"
                           yFract="-0.05354372"
                           z3="8.43947"
                           zFract="0.3921825"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.63766"
                           xFract="0.48295127"
                           y3="1.9837"
                           yFract="0.44228471"
                           z3="11.06282"
                           zFract="0.50779792"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02229"
                           xFract="0.94641403"
                           y3="1.96169"
                           yFract="0.43737737"
                           z3="8.75964"
                           zFract="0.39235981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0554"
                           xFract="0.13610495"
                           y3="0.61168"
                           yFract="0.13637985"
                           z3="5.30787"
                           zFract="0.24619695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34108"
                           xFract="0.13617697"
                           y3="2.84905"
                           yFract="0.63522269"
                           z3="5.5446"
                           zFract="0.24991218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63588"
                           xFract="0.63518443"
                           y3="0.6099"
                           yFract="0.13598298"
                           z3="5.54563"
                           zFract="0.24996421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92418"
                           xFract="0.63564524"
                           y3="2.84833"
                           yFract="0.63506216"
                           z3="5.70322"
                           zFract="0.24993868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20899"
                           xFract="0.28536323"
                           y3="1.27585"
                           yFract="0.28446285"
                           z3="7.58991"
                           zFract="0.34935627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49218"
                           xFract="0.28472951"
                           y3="3.51524"
                           yFract="0.78375606"
                           z3="7.74645"
                           zFract="0.34929438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78973"
                           xFract="0.7840465"
                           y3="1.27809"
                           yFract="0.28496228"
                           z3="7.74839"
                           zFract="0.34937804"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0702"
                           xFract="0.78343891"
                           y3="3.51251"
                           yFract="0.78314739"
                           z3="8.06698"
                           zFract="0.35697289"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48858"
                           xFract="0.34171287"
                           y3="1.25517"
                           yFract="0.27985204"
                           z3="11.95435"
                           zFract="0.55436561"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34017"
                           xFract="0.94729363"
                           y3="4.24784"
                           yFract="0.94709618"
                           z3="8.92621"
                           zFract="0.39259264"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12587"
                           xFract="0.43774957"
                           y3="-0.24092"
                           yFract="-0.0537154"
                           z3="8.43951"
                           zFract="0.39218758"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.64081"
                           xFract="0.48336589"
                           y3="1.98545"
                           yFract="0.44267489"
                           z3="11.06515"
                           zFract="0.50789577"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02183"
                           xFract="0.94638285"
                           y3="1.96117"
                           yFract="0.43726143"
                           z3="8.75967"
                           zFract="0.39236342"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0557"
                           xFract="0.13622626"
                           y3="0.61111"
                           yFract="0.13625276"
                           z3="5.30803"
                           zFract="0.24620458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34094"
                           xFract="0.13620321"
                           y3="2.84857"
                           yFract="0.63511567"
                           z3="5.54491"
                           zFract="0.249928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63598"
                           xFract="0.63524263"
                           y3="0.60955"
                           yFract="0.13590495"
                           z3="5.54597"
                           zFract="0.24998053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92395"
                           xFract="0.63560855"
                           y3="2.84826"
                           yFract="0.63504655"
                           z3="5.70345"
                           zFract="0.24995031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20806"
                           xFract="0.28519787"
                           y3="1.27572"
                           yFract="0.28443386"
                           z3="7.59001"
                           zFract="0.34936389"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49176"
                           xFract="0.28462388"
                           y3="3.51546"
                           yFract="0.78380512"
                           z3="7.74699"
                           zFract="0.34932068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78904"
                           xFract="0.78404193"
                           y3="1.27693"
                           yFract="0.28470364"
                           z3="7.7480"
                           zFract="0.34936358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07005"
                           xFract="0.78351986"
                           y3="3.51152"
                           yFract="0.78292666"
                           z3="8.06677"
                           zFract="0.35696507"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.48957"
                           xFract="0.34163549"
                           y3="1.25759"
                           yFract="0.28039161"
                           z3="11.95476"
                           zFract="0.55437804"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33984"
                           xFract="0.94729647"
                           y3="4.24724"
                           yFract="0.9469624"
                           z3="8.92621"
                           zFract="0.39259459"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12493"
                           xFract="0.43766335"
                           y3="-0.24178"
                           yFract="-0.05390714"
                           z3="8.43959"
                           zFract="0.3921955"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.64374"
                           xFract="0.4837602"
                           y3="1.9870"
                           yFract="0.44302048"
                           z3="11.06835"
                           zFract="0.5080356"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02153"
                           xFract="0.94639038"
                           y3="1.96058"
                           yFract="0.43712989"
                           z3="8.75974"
                           zFract="0.39236857"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0566"
                           xFract="0.13659239"
                           y3="0.60938"
                           yFract="0.13586704"
                           z3="5.30853"
                           zFract="0.24622845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3405"
                           xFract="0.13627919"
                           y3="2.84712"
                           yFract="0.63479238"
                           z3="5.54581"
                           zFract="0.24997412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63625"
                           xFract="0.63541145"
                           y3="0.6085"
                           yFract="0.13567084"
                           z3="5.5470"
                           zFract="0.25003007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92325"
                           xFract="0.63549654"
                           y3="2.84805"
                           yFract="0.63499973"
                           z3="5.70413"
                           zFract="0.24998474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20527"
                           xFract="0.28470069"
                           y3="1.27534"
                           yFract="0.28434914"
                           z3="7.59033"
                           zFract="0.34938766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4905"
                           xFract="0.2843092"
                           y3="3.5161"
                           yFract="0.78394781"
                           z3="7.74861"
                           zFract="0.34939963"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78695"
                           xFract="0.78402548"
                           y3="1.27344"
                           yFract="0.28392551"
                           z3="7.74682"
                           zFract="0.3493198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06961"
                           xFract="0.78376243"
                           y3="3.50857"
                           yFract="0.78226892"
                           z3="8.06617"
                           zFract="0.35694298"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49252"
                           xFract="0.34140061"
                           y3="1.26484"
                           yFract="0.28200806"
                           z3="11.95599"
                           zFract="0.55441541"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33883"
                           xFract="0.94730223"
                           y3="4.24543"
                           yFract="0.94655884"
                           z3="8.9262"
                           zFract="0.39260006"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1221"
                           xFract="0.43740166"
                           y3="-0.24435"
                           yFract="-0.05448015"
                           z3="8.43985"
                           zFract="0.39222022"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.65254"
                           xFract="0.48494506"
                           y3="1.99165"
                           yFract="0.44405724"
                           z3="11.07794"
                           zFract="0.50845461"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02066"
                           xFract="0.94641877"
                           y3="1.95881"
                           yFract="0.43673525"
                           z3="8.75996"
                           zFract="0.39238441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05644"
                           xFract="0.13652592"
                           y3="0.6097"
                           yFract="0.13593839"
                           z3="5.30844"
                           zFract="0.24622414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34058"
                           xFract="0.13626467"
                           y3="2.84739"
                           yFract="0.63485258"
                           z3="5.54564"
                           zFract="0.24996543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6362"
                           xFract="0.63538068"
                           y3="0.60869"
                           yFract="0.1357132"
                           z3="5.54681"
                           zFract="0.25002094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92338"
                           xFract="0.63551834"
                           y3="2.84808"
                           yFract="0.63500642"
                           z3="5.7040"
                           zFract="0.24997818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20578"
                           xFract="0.28479151"
                           y3="1.27541"
                           yFract="0.28436474"
                           z3="7.59027"
                           zFract="0.34938324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49073"
                           xFract="0.28436589"
                           y3="3.51599"
                           yFract="0.78392328"
                           z3="7.74831"
                           zFract="0.34938501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78734"
                           xFract="0.7840298"
                           y3="1.27408"
                           yFract="0.28406821"
                           z3="7.74704"
                           zFract="0.34932798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06969"
                           xFract="0.78371681"
                           y3="3.50912"
                           yFract="0.78239155"
                           z3="8.06628"
                           zFract="0.35694702"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49197"
                           xFract="0.34144311"
                           y3="1.2635"
                           yFract="0.2817093"
                           z3="11.95576"
                           zFract="0.55440839"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33902"
                           xFract="0.9473012"
                           y3="4.24577"
                           yFract="0.94663465"
                           z3="8.9262"
                           zFract="0.39259894"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12262"
                           xFract="0.43745"
                           y3="-0.24388"
                           yFract="-0.05437536"
                           z3="8.4398"
                           zFract="0.39221557"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.65092"
                           xFract="0.48472738"
                           y3="1.99079"
                           yFract="0.44386549"
                           z3="11.07618"
                           zFract="0.50837774"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02082"
                           xFract="0.94641416"
                           y3="1.95913"
                           yFract="0.4368066"
                           z3="8.75992"
                           zFract="0.39238153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05648"
                           xFract="0.13654365"
                           y3="0.60961"
                           yFract="0.13591833"
                           z3="5.30846"
                           zFract="0.24622511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34056"
                           xFract="0.13626858"
                           y3="2.84732"
                           yFract="0.63483697"
                           z3="5.54569"
                           zFract="0.24996796"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63622"
                           xFract="0.6353901"
                           y3="0.60864"
                           yFract="0.13570205"
                           z3="5.54686"
                           zFract="0.25002332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92334"
                           xFract="0.63551172"
                           y3="2.84807"
                           yFract="0.63500419"
                           z3="5.70404"
                           zFract="0.2499802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20565"
                           xFract="0.2847686"
                           y3="1.27539"
                           yFract="0.28436028"
                           z3="7.59029"
                           zFract="0.34938459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49067"
                           xFract="0.28435096"
                           y3="3.51602"
                           yFract="0.78392997"
                           z3="7.74839"
                           zFract="0.3493889"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78723"
                           xFract="0.78402742"
                           y3="1.27391"
                           yFract="0.2840303"
                           z3="7.74698"
                           zFract="0.34932575"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06967"
                           xFract="0.7837296"
                           y3="3.50897"
                           yFract="0.78235811"
                           z3="8.06625"
                           zFract="0.35694591"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49212"
                           xFract="0.34143101"
                           y3="1.26387"
                           yFract="0.28179179"
                           z3="11.95583"
                           zFract="0.55441064"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33897"
                           xFract="0.94730153"
                           y3="4.24568"
                           yFract="0.94661458"
                           z3="8.9262"
                           zFract="0.39259923"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12248"
                           xFract="0.43743737"
                           y3="-0.24401"
                           yFract="-0.05440434"
                           z3="8.43982"
                           zFract="0.39221714"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.65136"
                           xFract="0.4847869"
                           y3="1.99102"
                           yFract="0.44391677"
                           z3="11.07666"
                           zFract="0.50839872"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02078"
                           xFract="0.94641642"
                           y3="1.95904"
                           yFract="0.43678653"
                           z3="8.75993"
                           zFract="0.39238227"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05637"
                           xFract="0.13654015"
                           y3="0.60945"
                           yFract="0.13588265"
                           z3="5.3082"
                           zFract="0.24621344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34042"
                           xFract="0.13622485"
                           y3="2.84747"
                           yFract="0.63487042"
                           z3="5.54572"
                           zFract="0.24996953"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63646"
                           xFract="0.63548203"
                           y3="0.60823"
                           yFract="0.13561064"
                           z3="5.54675"
                           zFract="0.25001813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92317"
                           xFract="0.63548885"
                           y3="2.84798"
                           yFract="0.63498413"
                           z3="5.7042"
                           zFract="0.24998839"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20552"
                           xFract="0.2847468"
                           y3="1.27536"
                           yFract="0.2843536"
                           z3="7.59041"
                           zFract="0.34939068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49072"
                           xFract="0.28441726"
                           y3="3.51551"
                           yFract="0.78381626"
                           z3="7.74841"
                           zFract="0.34939055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78708"
                           xFract="0.78401397"
                           y3="1.27377"
                           yFract="0.28399909"
                           z3="7.74709"
                           zFract="0.34933161"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06928"
                           xFract="0.78364754"
                           y3="3.50903"
                           yFract="0.78237149"
                           z3="8.06623"
                           zFract="0.35694599"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49287"
                           xFract="0.34142719"
                           y3="1.26521"
                           yFract="0.28209056"
                           z3="11.95594"
                           zFract="0.55441143"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33859"
                           xFract="0.94725805"
                           y3="4.24541"
                           yFract="0.94655438"
                           z3="8.92638"
                           zFract="0.39260927"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12237"
                           xFract="0.43744498"
                           y3="-0.24427"
                           yFract="-0.05446231"
                           z3="8.43989"
                           zFract="0.39222119"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.65269"
                           xFract="0.48497073"
                           y3="1.99168"
                           yFract="0.44406393"
                           z3="11.07818"
                           zFract="0.50846544"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02067"
                           xFract="0.94643514"
                           y3="1.95868"
                           yFract="0.43670626"
                           z3="8.76006"
                           zFract="0.39238931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05617"
                           xFract="0.13653591"
                           y3="0.60914"
                           yFract="0.13581353"
                           z3="5.3077"
                           zFract="0.24619096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34016"
                           xFract="0.13614127"
                           y3="2.84777"
                           yFract="0.6349373"
                           z3="5.54579"
                           zFract="0.24997308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63692"
                           xFract="0.63565759"
                           y3="0.60745"
                           yFract="0.13543673"
                           z3="5.54652"
                           zFract="0.25000726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92282"
                           xFract="0.63544007"
                           y3="2.84781"
                           yFract="0.63494622"
                           z3="5.70451"
                           zFract="0.2500043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20527"
                           xFract="0.28470513"
                           y3="1.2753"
                           yFract="0.28434022"
                           z3="7.59063"
                           zFract="0.34940187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49083"
                           xFract="0.28454626"
                           y3="3.51454"
                           yFract="0.78359999"
                           z3="7.74844"
                           zFract="0.34939327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7868"
                           xFract="0.78399093"
                           y3="1.27349"
                           yFract="0.28393666"
                           z3="7.7473"
                           zFract="0.34934278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06853"
                           xFract="0.78349033"
                           y3="3.50914"
                           yFract="0.78239601"
                           z3="8.06618"
                           zFract="0.35694562"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49433"
                           xFract="0.34142068"
                           y3="1.26781"
                           yFract="0.28267025"
                           z3="11.95616"
                           zFract="0.55441324"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33786"
                           xFract="0.94717245"
                           y3="4.24491"
                           yFract="0.9464429"
                           z3="8.92673"
                           zFract="0.39262871"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12215"
                           xFract="0.43745687"
                           y3="-0.24476"
                           yFract="-0.05457156"
                           z3="8.44005"
                           zFract="0.39223019"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.65526"
                           xFract="0.48532653"
                           y3="1.99295"
                           yFract="0.44434709"
                           z3="11.0811"
                           zFract="0.50859358"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02047"
                           xFract="0.94647421"
                           y3="1.95798"
                           yFract="0.43655019"
                           z3="8.7603"
                           zFract="0.39240238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05607"
                           xFract="0.13652213"
                           y3="0.60909"
                           yFract="0.13580239"
                           z3="5.3075"
                           zFract="0.2461819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34004"
                           xFract="0.13610363"
                           y3="2.8479"
                           yFract="0.63496629"
                           z3="5.54579"
                           zFract="0.24997321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63705"
                           xFract="0.63571271"
                           y3="0.60718"
                           yFract="0.13537653"
                           z3="5.54637"
                           zFract="0.25000026"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92269"
                           xFract="0.63542715"
                           y3="2.8477"
                           yFract="0.6349217"
                           z3="5.7046"
                           zFract="0.2500091"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20527"
                           xFract="0.28471068"
                           y3="1.27525"
                           yFract="0.28432907"
                           z3="7.59068"
                           zFract="0.34940431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49081"
                           xFract="0.28459237"
                           y3="3.51409"
                           yFract="0.78349966"
                           z3="7.7484"
                           zFract="0.34939219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78679"
                           xFract="0.78399344"
                           y3="1.27345"
                           yFract="0.28392774"
                           z3="7.74751"
                           zFract="0.34935278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06827"
                           xFract="0.78342784"
                           y3="3.50925"
                           yFract="0.78242054"
                           z3="8.06622"
                           zFract="0.35694807"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49456"
                           xFract="0.3413763"
                           y3="1.26861"
                           yFract="0.28284862"
                           z3="11.95653"
                           zFract="0.55442869"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33755"
                           xFract="0.94713362"
                           y3="4.24472"
                           yFract="0.94640054"
                           z3="8.92686"
                           zFract="0.39263605"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12213"
                           xFract="0.4374641"
                           y3="-0.24486"
                           yFract="-0.05459386"
                           z3="8.44013"
                           zFract="0.39223418"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.65667"
                           xFract="0.48551694"
                           y3="1.99369"
                           yFract="0.44451208"
                           z3="11.08192"
                           zFract="0.50862694"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0204"
                           xFract="0.94648734"
                           y3="1.95774"
                           yFract="0.43649668"
                           z3="8.76038"
                           zFract="0.39240675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0558"
                           xFract="0.13648437"
                           y3="0.60896"
                           yFract="0.1357734"
                           z3="5.30694"
                           zFract="0.24615649"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33973"
                           xFract="0.13600371"
                           y3="2.84826"
                           yFract="0.63504655"
                           z3="5.54577"
                           zFract="0.24997256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63743"
                           xFract="0.63587058"
                           y3="0.60642"
                           yFract="0.13520708"
                           z3="5.54597"
                           zFract="0.24998158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92234"
                           xFract="0.6353928"
                           y3="2.8474"
                           yFract="0.63485481"
                           z3="5.70488"
                           zFract="0.25002381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20525"
                           xFract="0.28472236"
                           y3="1.27511"
                           yFract="0.28429786"
                           z3="7.59083"
                           zFract="0.34941168"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49076"
                           xFract="0.28472153"
                           y3="3.51284"
                           yFract="0.78322096"
                           z3="7.74829"
                           zFract="0.34938924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78678"
                           xFract="0.78400372"
                           y3="1.27334"
                           yFract="0.28390322"
                           z3="7.74806"
                           zFract="0.34937893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06755"
                           xFract="0.78325533"
                           y3="3.50955"
                           yFract="0.78248743"
                           z3="8.06633"
                           zFract="0.35695483"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49522"
                           xFract="0.34126067"
                           y3="1.2708"
                           yFract="0.2833369"
                           z3="11.95757"
                           zFract="0.55447216"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33668"
                           xFract="0.94702207"
                           y3="4.24421"
                           yFract="0.94628683"
                           z3="8.92723"
                           zFract="0.39265686"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1221"
                           xFract="0.4374894"
                           y3="-0.24514"
                           yFract="-0.05465629"
                           z3="8.44036"
                           zFract="0.39224558"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.66056"
                           xFract="0.48604464"
                           y3="1.99571"
                           yFract="0.44496245"
                           z3="11.08419"
                           zFract="0.50871937"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02021"
                           xFract="0.94652279"
                           y3="1.95709"
                           yFract="0.43635176"
                           z3="8.76062"
                           zFract="0.3924197"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05577"
                           xFract="0.13646858"
                           y3="0.60905"
                           yFract="0.13579347"
                           z3="5.30693"
                           zFract="0.24615596"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33961"
                           xFract="0.13598496"
                           y3="2.84822"
                           yFract="0.63503764"
                           z3="5.54572"
                           zFract="0.24997061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63737"
                           xFract="0.63586343"
                           y3="0.60638"
                           yFract="0.13519817"
                           z3="5.54585"
                           zFract="0.24997616"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92224"
                           xFract="0.63539346"
                           y3="2.84722"
                           yFract="0.63481468"
                           z3="5.70487"
                           zFract="0.25002393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2053"
                           xFract="0.28474758"
                           y3="1.27497"
                           yFract="0.28426664"
                           z3="7.59076"
                           zFract="0.34940846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49056"
                           xFract="0.28470841"
                           y3="3.51261"
                           yFract="0.78316968"
                           z3="7.74827"
                           zFract="0.34938926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78694"
                           xFract="0.78404687"
                           y3="1.27323"
                           yFract="0.28387869"
                           z3="7.74839"
                           zFract="0.34939421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06752"
                           xFract="0.78325064"
                           y3="3.50954"
                           yFract="0.7824852"
                           z3="8.06645"
                           zFract="0.35696059"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49574"
                           xFract="0.34124459"
                           y3="1.27185"
                           yFract="0.28357101"
                           z3="11.95784"
                           zFract="0.55448164"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33645"
                           xFract="0.94699648"
                           y3="4.24404"
                           yFract="0.94624893"
                           z3="8.92729"
                           zFract="0.39266064"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12208"
                           xFract="0.43747887"
                           y3="-0.24508"
                           yFract="-0.05464291"
                           z3="8.44046"
                           zFract="0.39225025"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.66181"
                           xFract="0.48621856"
                           y3="1.99632"
                           yFract="0.44509846"
                           z3="11.08508"
                           zFract="0.50875671"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02017"
                           xFract="0.94652395"
                           y3="1.95701"
                           yFract="0.43633392"
                           z3="8.76066"
                           zFract="0.39242184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05567"
                           xFract="0.13642148"
                           y3="0.6093"
                           yFract="0.13584921"
                           z3="5.30689"
                           zFract="0.24615394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33928"
                           xFract="0.13593338"
                           y3="2.84811"
                           yFract="0.63501311"
                           z3="5.54557"
                           zFract="0.24996468"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63719"
                           xFract="0.63584529"
                           y3="0.60623"
                           yFract="0.13516472"
                           z3="5.54552"
                           zFract="0.24996137"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92192"
                           xFract="0.63539268"
                           y3="2.84667"
                           yFract="0.63469205"
                           z3="5.70485"
                           zFract="0.25002483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20544"
                           xFract="0.28482351"
                           y3="1.27453"
                           yFract="0.28416854"
                           z3="7.59055"
                           zFract="0.34939889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48994"
                           xFract="0.28466518"
                           y3="3.51192"
                           yFract="0.78301584"
                           z3="7.74821"
                           zFract="0.34938937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78741"
                           xFract="0.78417661"
                           y3="1.27288"
                           yFract="0.28380066"
                           z3="7.74937"
                           zFract="0.34943964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06741"
                           xFract="0.78323159"
                           y3="3.50952"
                           yFract="0.78248074"
                           z3="8.06682"
                           zFract="0.35697839"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.49732"
                           xFract="0.34120353"
                           y3="1.27497"
                           yFract="0.28426664"
                           z3="11.95866"
                           zFract="0.55451053"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33574"
                           xFract="0.94691475"
                           y3="4.24354"
                           yFract="0.94613745"
                           z3="8.92744"
                           zFract="0.39267059"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12202"
                           xFract="0.43744839"
                           y3="-0.24491"
                           yFract="-0.054605"
                           z3="8.44077"
                           zFract="0.39226476"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.66556"
                           xFract="0.48674141"
                           y3="1.99814"
                           yFract="0.44550425"
                           z3="11.08777"
                           zFract="0.50886968"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02006"
                           xFract="0.94653156"
                           y3="1.95675"
                           yFract="0.43627595"
                           z3="8.76077"
                           zFract="0.39242777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05546"
                           xFract="0.13632535"
                           y3="0.6098"
                           yFract="0.13596069"
                           z3="5.30681"
                           zFract="0.24614994"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33861"
                           xFract="0.13582939"
                           y3="2.84788"
                           yFract="0.63496183"
                           z3="5.54527"
                           zFract="0.24995285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63683"
                           xFract="0.6358079"
                           y3="0.60594"
                           yFract="0.13510006"
                           z3="5.54485"
                           zFract="0.2499313"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9213"
                           xFract="0.63539499"
                           y3="2.84557"
                           yFract="0.63444679"
                           z3="5.70482"
                           zFract="0.25002704"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20572"
                           xFract="0.28497316"
                           y3="1.27367"
                           yFract="0.28397679"
                           z3="7.59015"
                           zFract="0.34938066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4887"
                           xFract="0.28457872"
                           y3="3.51054"
                           yFract="0.78270815"
                           z3="7.74808"
                           zFract="0.34938912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78835"
                           xFract="0.78443608"
                           y3="1.27218"
                           yFract="0.28364458"
                           z3="7.75134"
                           zFract="0.34953098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06721"
                           xFract="0.78319848"
                           y3="3.50947"
                           yFract="0.78246959"
                           z3="8.06757"
                           zFract="0.35701441"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50046"
                           xFract="0.34111756"
                           y3="1.28121"
                           yFract="0.28565791"
                           z3="11.96028"
                           zFract="0.55456743"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33431"
                           xFract="0.94674935"
                           y3="4.24254"
                           yFract="0.94591449"
                           z3="8.92774"
                           zFract="0.39269054"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1219"
                           xFract="0.43738854"
                           y3="-0.24458"
                           yFract="-0.05453143"
                           z3="8.44139"
                           zFract="0.39229379"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.67307"
                           xFract="0.48778793"
                           y3="2.00179"
                           yFract="0.44631805"
                           z3="11.09315"
                           zFract="0.50909558"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01985"
                           xFract="0.94654982"
                           y3="1.95622"
                           yFract="0.43615778"
                           z3="8.76099"
                           zFract="0.39243964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05546"
                           xFract="0.1363309"
                           y3="0.60975"
                           yFract="0.13594954"
                           z3="5.30708"
                           zFract="0.24616276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33853"
                           xFract="0.13583614"
                           y3="2.84768"
                           yFract="0.63491724"
                           z3="5.54522"
                           zFract="0.24995106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63659"
                           xFract="0.6357515"
                           y3="0.60603"
                           yFract="0.13512013"
                           z3="5.54496"
                           zFract="0.24993703"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92114"
                           xFract="0.63538293"
                           y3="2.8454"
                           yFract="0.63440889"
                           z3="5.70488"
                           zFract="0.25003062"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20576"
                           xFract="0.28501532"
                           y3="1.27336"
                           yFract="0.28390768"
                           z3="7.58996"
                           zFract="0.34937211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48869"
                           xFract="0.28456568"
                           y3="3.51064"
                           yFract="0.78273045"
                           z3="7.74818"
                           zFract="0.3493937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78833"
                           xFract="0.78445776"
                           y3="1.27195"
                           yFract="0.2835933"
                           z3="7.7515"
                           zFract="0.34953897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06703"
                           xFract="0.78319811"
                           y3="3.50916"
                           yFract="0.78240047"
                           z3="8.06766"
                           zFract="0.35701969"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50162"
                           xFract="0.34111081"
                           y3="1.28329"
                           yFract="0.28612166"
                           z3="11.96061"
                           zFract="0.55457617"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33426"
                           xFract="0.94676412"
                           y3="4.24232"
                           yFract="0.94586544"
                           z3="8.92795"
                           zFract="0.39270095"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12172"
                           xFract="0.43734375"
                           y3="-0.24449"
                           yFract="-0.05451136"
                           z3="8.44141"
                           zFract="0.3922951"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.67513"
                           xFract="0.48807957"
                           y3="2.00275"
                           yFract="0.44653209"
                           z3="11.09479"
                           zFract="0.50916536"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.01998"
                           xFract="0.94657051"
                           y3="1.95626"
                           yFract="0.4361667"
                           z3="8.76111"
                           zFract="0.39244485"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05544"
                           xFract="0.13634147"
                           y3="0.60962"
                           yFract="0.13592056"
                           z3="5.30787"
                           zFract="0.24620028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33829"
                           xFract="0.13585637"
                           y3="2.84708"
                           yFract="0.63478346"
                           z3="5.54506"
                           zFract="0.24994521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63585"
                           xFract="0.63557956"
                           y3="0.60629"
                           yFract="0.1351781"
                           z3="5.54529"
                           zFract="0.24995429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92068"
                           xFract="0.63535286"
                           y3="2.84487"
                           yFract="0.63429072"
                           z3="5.70507"
                           zFract="0.25004179"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20588"
                           xFract="0.28513848"
                           y3="1.27246"
                           yFract="0.28370701"
                           z3="7.58941"
                           zFract="0.34934733"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48866"
                           xFract="0.28452323"
                           y3="3.51097"
                           yFract="0.78280403"
                           z3="7.74846"
                           zFract="0.34940644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7883"
                           xFract="0.78453193"
                           y3="1.27123"
                           yFract="0.28343277"
                           z3="7.75196"
                           zFract="0.34956195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0665"
                           xFract="0.78320005"
                           y3="3.50822"
                           yFract="0.78219089"
                           z3="8.06792"
                           zFract="0.35703505"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5051"
                           xFract="0.34108723"
                           y3="1.28956"
                           yFract="0.28751962"
                           z3="11.96157"
                           zFract="0.55460092"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3341"
                           xFract="0.94680538"
                           y3="4.24167"
                           yFract="0.94572052"
                           z3="8.92855"
                           zFract="0.39273079"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12117"
                           xFract="0.43720854"
                           y3="-0.24423"
                           yFract="-0.05445339"
                           z3="8.44147"
                           zFract="0.39229908"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.68132"
                           xFract="0.48895642"
                           y3="2.00563"
                           yFract="0.44717421"
                           z3="11.09973"
                           zFract="0.50937561"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02035"
                           xFract="0.94662983"
                           y3="1.95637"
                           yFract="0.43619123"
                           z3="8.76146"
                           zFract="0.3924601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0554"
                           xFract="0.13636373"
                           y3="0.60935"
                           yFract="0.13586036"
                           z3="5.30947"
                           zFract="0.24627628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3378"
                           xFract="0.13589381"
                           y3="2.84589"
                           yFract="0.63451814"
                           z3="5.54475"
                           zFract="0.24993399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63437"
                           xFract="0.63523568"
                           y3="0.60681"
                           yFract="0.13529404"
                           z3="5.54594"
                           zFract="0.24998834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91974"
                           xFract="0.63528886"
                           y3="2.84381"
                           yFract="0.63405438"
                           z3="5.70544"
                           zFract="0.25006371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20611"
                           xFract="0.28538285"
                           y3="1.27066"
                           yFract="0.28330569"
                           z3="7.5883"
                           zFract="0.34929734"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4886"
                           xFract="0.28443833"
                           y3="3.51163"
                           yFract="0.78295118"
                           z3="7.74903"
                           zFract="0.34943238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78823"
                           xFract="0.78467832"
                           y3="1.26979"
                           yFract="0.28311171"
                           z3="7.75288"
                           zFract="0.34960793"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06544"
                           xFract="0.78320391"
                           y3="3.50634"
                           yFract="0.78177173"
                           z3="8.06845"
                           zFract="0.35706624"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51205"
                           xFract="0.34104037"
                           y3="1.30208"
                           yFract="0.29031107"
                           z3="11.9635"
                           zFract="0.55465096"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33379"
                           xFract="0.94689205"
                           y3="4.24035"
                           yFract="0.94542621"
                           z3="8.92976"
                           zFract="0.39279094"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12007"
                           xFract="0.43693701"
                           y3="-0.2437"
                           yFract="-0.05433522"
                           z3="8.4416"
                           zFract="0.3923075"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.69369"
                           xFract="0.49070818"
                           y3="2.01139"
                           yFract="0.44845846"
                           z3="11.10961"
                           zFract="0.50979613"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02109"
                           xFract="0.94674846"
                           y3="1.95659"
                           yFract="0.43624028"
                           z3="8.76217"
                           zFract="0.39249108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05542"
                           xFract="0.13634871"
                           y3="0.60952"
                           yFract="0.13589826"
                           z3="5.30845"
                           zFract="0.24622785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33811"
                           xFract="0.13586933"
                           y3="2.84665"
                           yFract="0.63468759"
                           z3="5.54495"
                           zFract="0.24994126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63532"
                           xFract="0.63545711"
                           y3="0.60647"
                           yFract="0.13521823"
                           z3="5.54552"
                           zFract="0.24996637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92034"
                           xFract="0.63532934"
                           y3="2.84449"
                           yFract="0.634206"
                           z3="5.7052"
                           zFract="0.25004953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20596"
                           xFract="0.28522502"
                           y3="1.27182"
                           yFract="0.28356432"
                           z3="7.58901"
                           zFract="0.34932931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48864"
                           xFract="0.28449271"
                           y3="3.51121"
                           yFract="0.78285754"
                           z3="7.74867"
                           zFract="0.349416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78827"
                           xFract="0.78458277"
                           y3="1.27072"
                           yFract="0.28331906"
                           z3="7.75229"
                           zFract="0.34957845"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06612"
                           xFract="0.78320099"
                           y3="3.50755"
                           yFract="0.78204151"
                           z3="8.06811"
                           zFract="0.35704622"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50758"
                           xFract="0.34106913"
                           y3="1.29404"
                           yFract="0.28851848"
                           z3="11.96226"
                           zFract="0.55461882"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33399"
                           xFract="0.94683631"
                           y3="4.2412"
                           yFract="0.94561572"
                           z3="8.92898"
                           zFract="0.39275216"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12078"
                           xFract="0.43711204"
                           y3="-0.24404"
                           yFract="-0.05441103"
                           z3="8.44152"
                           zFract="0.39230225"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.68575"
                           xFract="0.48958408"
                           y3="2.00769"
                           yFract="0.44763351"
                           z3="11.10327"
                           zFract="0.50952629"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02061"
                           xFract="0.94667121"
                           y3="1.95645"
                           yFract="0.43620906"
                           z3="8.76172"
                           zFract="0.39247148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0554"
                           xFract="0.13635151"
                           y3="0.60946"
                           yFract="0.13588488"
                           z3="5.30858"
                           zFract="0.24623414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33808"
                           xFract="0.13587242"
                           y3="2.84657"
                           yFract="0.63466975"
                           z3="5.54494"
                           zFract="0.24994101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63521"
                           xFract="0.63543251"
                           y3="0.6065"
                           yFract="0.13522492"
                           z3="5.54561"
                           zFract="0.24997088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92027"
                           xFract="0.63532247"
                           y3="2.84443"
                           yFract="0.63419262"
                           z3="5.70524"
                           zFract="0.25005172"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20598"
                           xFract="0.28524111"
                           y3="1.27171"
                           yFract="0.28353979"
                           z3="7.58892"
                           zFract="0.34932519"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48865"
                           xFract="0.28448687"
                           y3="3.51128"
                           yFract="0.78287314"
                           z3="7.74872"
                           zFract="0.34941821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78822"
                           xFract="0.78458643"
                           y3="1.2706"
                           yFract="0.28329231"
                           z3="7.75232"
                           zFract="0.3495802"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06604"
                           xFract="0.78320552"
                           y3="3.50737"
                           yFract="0.78200137"
                           z3="8.06814"
                           zFract="0.35704817"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.50806"
                           xFract="0.34104643"
                           y3="1.29508"
                           yFract="0.28875036"
                           z3="11.96254"
                           zFract="0.5546289"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3340"
                           xFract="0.94685046"
                           y3="4.24109"
                           yFract="0.9455912"
                           z3="8.9291"
                           zFract="0.39275797"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12068"
                           xFract="0.43708937"
                           y3="-0.24401"
                           yFract="-0.05440434"
                           z3="8.44152"
                           zFract="0.39230249"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.68703"
                           xFract="0.48976268"
                           y3="2.00831"
                           yFract="0.44777174"
                           z3="11.10403"
                           zFract="0.5095574"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0207"
                           xFract="0.94668638"
                           y3="1.95647"
                           yFract="0.43621352"
                           z3="8.76179"
                           zFract="0.39247449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05533"
                           xFract="0.13635908"
                           y3="0.60927"
                           yFract="0.13584252"
                           z3="5.30897"
                           zFract="0.24625305"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33798"
                           xFract="0.13588196"
                           y3="2.84631"
                           yFract="0.63461178"
                           z3="5.54491"
                           zFract="0.24994031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63488"
                           xFract="0.63535982"
                           y3="0.60658"
                           yFract="0.13524276"
                           z3="5.54587"
                           zFract="0.24998395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92006"
                           xFract="0.63530297"
                           y3="2.84424"
                           yFract="0.63415026"
                           z3="5.70537"
                           zFract="0.25005877"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20601"
                           xFract="0.28528245"
                           y3="1.27139"
                           yFract="0.28346845"
                           z3="7.58867"
                           zFract="0.34931385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48868"
                           xFract="0.28446934"
                           y3="3.51149"
                           yFract="0.78291997"
                           z3="7.74889"
                           zFract="0.34942579"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78807"
                           xFract="0.78459741"
                           y3="1.27024"
                           yFract="0.28321204"
                           z3="7.75242"
                           zFract="0.34958595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0658"
                           xFract="0.78321687"
                           y3="3.50685"
                           yFract="0.78188543"
                           z3="8.06823"
                           zFract="0.35705398"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5095"
                           xFract="0.34097942"
                           y3="1.29819"
                           yFract="0.28944376"
                           z3="11.96337"
                           zFract="0.55465868"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33402"
                           xFract="0.94689098"
                           y3="4.24076"
                           yFract="0.94551762"
                           z3="8.92943"
                           zFract="0.39277403"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12038"
                           xFract="0.43702138"
                           y3="-0.24392"
                           yFract="-0.05438428"
                           z3="8.44154"
                           zFract="0.39230414"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.69087"
                           xFract="0.4902996"
                           y3="2.01016"
                           yFract="0.44818422"
                           z3="11.10631"
                           zFract="0.50965073"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02095"
                           xFract="0.94673027"
                           y3="1.95651"
                           yFract="0.43622244"
                           z3="8.76199"
                           zFract="0.39248313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05519"
                           xFract="0.13637422"
                           y3="0.60889"
                           yFract="0.13575779"
                           z3="5.30974"
                           zFract="0.24629039"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33778"
                           xFract="0.13589994"
                           y3="2.8458"
                           yFract="0.63449807"
                           z3="5.54485"
                           zFract="0.24993891"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63423"
                           xFract="0.63521528"
                           y3="0.60675"
                           yFract="0.13528066"
                           z3="5.54638"
                           zFract="0.25000959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91963"
                           xFract="0.63526204"
                           y3="2.84386"
                           yFract="0.63406553"
                           z3="5.70562"
                           zFract="0.25007243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20608"
                           xFract="0.28536595"
                           y3="1.27076"
                           yFract="0.28332798"
                           z3="7.58817"
                           zFract="0.34929113"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48874"
                           xFract="0.28443541"
                           y3="3.5119"
                           yFract="0.78301138"
                           z3="7.74923"
                           zFract="0.34944096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78776"
                           xFract="0.78461633"
                           y3="1.26953"
                           yFract="0.28305374"
                           z3="7.75262"
                           zFract="0.34959746"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06533"
                           xFract="0.78324151"
                           y3="3.50581"
                           yFract="0.78165356"
                           z3="8.06841"
                           zFract="0.35706556"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51236"
                           xFract="0.34084042"
                           y3="1.30442"
                           yFract="0.2908328"
                           z3="11.96503"
                           zFract="0.55471829"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33405"
                           xFract="0.94696897"
                           y3="4.24011"
                           yFract="0.9453727"
                           z3="8.93011"
                           zFract="0.39280709"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11979"
                           xFract="0.43688844"
                           y3="-0.24375"
                           yFract="-0.05434637"
                           z3="8.44158"
                           zFract="0.39230745"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.69854"
                           xFract="0.49137039"
                           y3="2.01387"
                           yFract="0.4490114"
                           z3="11.11087"
                           zFract="0.5098374"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02146"
                           xFract="0.94681777"
                           y3="1.95661"
                           yFract="0.43624474"
                           z3="8.76239"
                           zFract="0.39250035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05492"
                           xFract="0.13640531"
                           y3="0.60814"
                           yFract="0.13559058"
                           z3="5.3113"
                           zFract="0.24636597"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33738"
                           xFract="0.13593589"
                           y3="2.84478"
                           yFract="0.63427065"
                           z3="5.54472"
                           zFract="0.24993564"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63293"
                           xFract="0.63492841"
                           y3="0.60707"
                           yFract="0.13535201"
                           z3="5.54742"
                           zFract="0.25006184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91877"
                           xFract="0.63517908"
                           y3="2.84311"
                           yFract="0.63389831"
                           z3="5.70613"
                           zFract="0.25010022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20623"
                           xFract="0.285536"
                           y3="1.26949"
                           yFract="0.28304482"
                           z3="7.58717"
                           zFract="0.34924567"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48886"
                           xFract="0.28436642"
                           y3="3.51273"
                           yFract="0.78319644"
                           z3="7.7499"
                           zFract="0.34947082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78715"
                           xFract="0.78465611"
                           y3="1.26811"
                           yFract="0.28273714"
                           z3="7.75302"
                           zFract="0.34962046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06439"
                           xFract="0.7832919"
                           y3="3.50372"
                           yFract="0.78118757"
                           z3="8.06877"
                           zFract="0.35708873"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5181"
                           xFract="0.34056629"
                           y3="1.31688"
                           yFract="0.29361087"
                           z3="11.96836"
                           zFract="0.55483793"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33413"
                           xFract="0.94712993"
                           y3="4.2388"
                           yFract="0.94508062"
                           z3="8.93146"
                           zFract="0.3928727"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1186"
                           xFract="0.43662061"
                           y3="-0.24341"
                           yFract="-0.05427057"
                           z3="8.44165"
                           zFract="0.39231362"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.7139"
                           xFract="0.49351696"
                           y3="2.02128"
                           yFract="0.45066353"
                           z3="11.11999"
                           zFract="0.51021071"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02247"
                           xFract="0.94699193"
                           y3="1.9568"
                           yFract="0.4362871"
                           z3="8.7632"
                           zFract="0.39253531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05505"
                           xFract="0.13639046"
                           y3="0.6085"
                           yFract="0.13567084"
                           z3="5.31055"
                           zFract="0.24632964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33757"
                           xFract="0.1359182"
                           y3="2.84527"
                           yFract="0.63437991"
                           z3="5.54478"
                           zFract="0.2499371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63356"
                           xFract="0.63506687"
                           y3="0.60692"
                           yFract="0.13531856"
                           z3="5.54692"
                           zFract="0.2500367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91918"
                           xFract="0.63521836"
                           y3="2.84347"
                           yFract="0.63397858"
                           z3="5.70588"
                           zFract="0.25008664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20616"
                           xFract="0.28545471"
                           y3="1.2701"
                           yFract="0.28318083"
                           z3="7.58765"
                           zFract="0.34926748"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4888"
                           xFract="0.28439925"
                           y3="3.51233"
                           yFract="0.78310725"
                           z3="7.74958"
                           zFract="0.34945657"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78745"
                           xFract="0.78463748"
                           y3="1.2688"
                           yFract="0.28289098"
                           z3="7.75283"
                           zFract="0.34960948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06484"
                           xFract="0.78326673"
                           y3="3.50473"
                           yFract="0.78141276"
                           z3="8.0686"
                           zFract="0.35707773"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51534"
                           xFract="0.34069797"
                           y3="1.31089"
                           yFract="0.29227535"
                           z3="11.96676"
                           zFract="0.55478046"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3341"
                           xFract="0.94705416"
                           y3="4.23943"
                           yFract="0.94522109"
                           z3="8.93081"
                           zFract="0.39284108"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11917"
                           xFract="0.43674858"
                           y3="-0.24357"
                           yFract="-0.05430624"
                           z3="8.44162"
                           zFract="0.39231082"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.70652"
                           xFract="0.49248557"
                           y3="2.01772"
                           yFract="0.44986979"
                           z3="11.1156"
                           zFract="0.51003096"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02198"
                           xFract="0.94690719"
                           y3="1.95671"
                           yFract="0.43626703"
                           z3="8.76281"
                           zFract="0.39251849"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05484"
                           xFract="0.1363743"
                           y3="0.60828"
                           yFract="0.13562179"
                           z3="5.31037"
                           zFract="0.24632212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33754"
                           xFract="0.13589463"
                           y3="2.84543"
                           yFract="0.63441558"
                           z3="5.54487"
                           zFract="0.24994117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63371"
                           xFract="0.63512252"
                           y3="0.60668"
                           yFract="0.13526505"
                           z3="5.54698"
                           zFract="0.2500395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91923"
                           xFract="0.63522025"
                           y3="2.84354"
                           yFract="0.63399419"
                           z3="5.70594"
                           zFract="0.25008921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20609"
                           xFract="0.28540675"
                           y3="1.27041"
                           yFract="0.28324995"
                           z3="7.58776"
                           zFract="0.34927235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48871"
                           xFract="0.28440073"
                           y3="3.51216"
                           yFract="0.78306935"
                           z3="7.7496"
                           zFract="0.34945806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78729"
                           xFract="0.78460321"
                           y3="1.26883"
                           yFract="0.28289767"
                           z3="7.75283"
                           zFract="0.34960989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06499"
                           xFract="0.78328684"
                           y3="3.50481"
                           yFract="0.7814306"
                           z3="8.06858"
                           zFract="0.35707622"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51577"
                           xFract="0.34065227"
                           y3="1.31205"
                           yFract="0.29253398"
                           z3="11.96707"
                           zFract="0.5547919"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33413"
                           xFract="0.94706995"
                           y3="4.23934"
                           yFract="0.94520102"
                           z3="8.93086"
                           zFract="0.39284351"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11921"
                           xFract="0.43676964"
                           y3="-0.24369"
                           yFract="-0.05433299"
                           z3="8.44168"
                           zFract="0.39231374"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.70806"
                           xFract="0.4927"
                           y3="2.01847"
                           yFract="0.45003701"
                           z3="11.11631"
                           zFract="0.51005874"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02206"
                           xFract="0.94694265"
                           y3="1.95653"
                           yFract="0.4362269"
                           z3="8.76286"
                           zFract="0.39252091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05422"
                           xFract="0.13632996"
                           y3="0.6076"
                           yFract="0.13547018"
                           z3="5.30981"
                           zFract="0.24629864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33744"
                           xFract="0.13582421"
                           y3="2.84589"
                           yFract="0.63451814"
                           z3="5.54515"
                           zFract="0.24995389"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63418"
                           xFract="0.63529446"
                           y3="0.60595"
                           yFract="0.13510229"
                           z3="5.54716"
                           zFract="0.25004785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91935"
                           xFract="0.63522235"
                           y3="2.84373"
                           yFract="0.63403655"
                           z3="5.70611"
                           zFract="0.25009656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2059"
                           xFract="0.28526784"
                           y3="1.27133"
                           yFract="0.28345507"
                           z3="7.58808"
                           zFract="0.34928645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48842"
                           xFract="0.28440353"
                           y3="3.51163"
                           yFract="0.78295118"
                           z3="7.74967"
                           zFract="0.34946308"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7868"
                           xFract="0.78449626"
                           y3="1.26894"
                           yFract="0.2829222"
                           z3="7.75281"
                           zFract="0.34961018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06542"
                           xFract="0.78334221"
                           y3="3.50506"
                           yFract="0.78148634"
                           z3="8.06852"
                           zFract="0.35707173"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51706"
                           xFract="0.34051627"
                           y3="1.31552"
                           yFract="0.29330765"
                           z3="11.96798"
                           zFract="0.55482528"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33425"
                           xFract="0.94712203"
                           y3="4.23908"
                           yFract="0.94514305"
                           z3="8.93099"
                           zFract="0.39284972"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1193"
                           xFract="0.43682591"
                           y3="-0.24404"
                           yFract="-0.05441103"
                           z3="8.44186"
                           zFract="0.39232255"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.71268"
                           xFract="0.49334218"
                           y3="2.02073"
                           yFract="0.4505409"
                           z3="11.11843"
                           zFract="0.5101416"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02231"
                           xFract="0.94704873"
                           y3="1.95601"
                           yFract="0.43611096"
                           z3="8.76299"
                           zFract="0.39252719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05299"
                           xFract="0.13624432"
                           y3="0.60623"
                           yFract="0.13516472"
                           z3="5.3087"
                           zFract="0.24625214"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33725"
                           xFract="0.13568641"
                           y3="2.8468"
                           yFract="0.63472103"
                           z3="5.5457"
                           zFract="0.24997885"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63512"
                           xFract="0.63563612"
                           y3="0.60451"
                           yFract="0.13478123"
                           z3="5.54752"
                           zFract="0.25006452"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91959"
                           xFract="0.63522654"
                           y3="2.84411"
                           yFract="0.63412127"
                           z3="5.70645"
                           zFract="0.25011127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20551"
                           xFract="0.28498809"
                           y3="1.27317"
                           yFract="0.28386531"
                           z3="7.58873"
                           zFract="0.34931515"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48785"
                           xFract="0.28440995"
                           y3="3.51058"
                           yFract="0.78271707"
                           z3="7.7498"
                           zFract="0.34947261"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78583"
                           xFract="0.78428541"
                           y3="1.26915"
                           yFract="0.28296902"
                           z3="7.75277"
                           zFract="0.34961074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06629"
                           xFract="0.78345487"
                           y3="3.50556"
                           yFract="0.78159782"
                           z3="8.06839"
                           zFract="0.35706226"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51965"
                           xFract="0.34024623"
                           y3="1.32246"
                           yFract="0.29485499"
                           z3="11.96982"
                           zFract="0.55489298"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33448"
                           xFract="0.94722314"
                           y3="4.23857"
                           yFract="0.94502934"
                           z3="8.93127"
                           zFract="0.39286311"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11949"
                           xFract="0.43694039"
                           y3="-0.24474"
                           yFract="-0.0545671"
                           z3="8.44223"
                           zFract="0.39234062"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.72193"
                           xFract="0.49463069"
                           y3="2.02523"
                           yFract="0.45154422"
                           z3="11.12266"
                           zFract="0.51030683"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.0228"
                           xFract="0.94726008"
                           y3="1.95496"
                           yFract="0.43587686"
                           z3="8.76325"
                           zFract="0.39253979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05354"
                           xFract="0.13628179"
                           y3="0.60685"
                           yFract="0.13530296"
                           z3="5.3092"
                           zFract="0.2462731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33734"
                           xFract="0.13574934"
                           y3="2.84639"
                           yFract="0.63462962"
                           z3="5.54545"
                           zFract="0.24996749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6347"
                           xFract="0.63548273"
                           y3="0.60516"
                           yFract="0.13492616"
                           z3="5.54735"
                           zFract="0.25005663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91948"
                           xFract="0.63522416"
                           y3="2.84394"
                           yFract="0.63408337"
                           z3="5.7063"
                           zFract="0.2501048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20569"
                           xFract="0.28511507"
                           y3="1.27234"
                           yFract="0.28368026"
                           z3="7.58844"
                           zFract="0.34930234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48811"
                           xFract="0.28440801"
                           y3="3.51105"
                           yFract="0.78282186"
                           z3="7.74974"
                           zFract="0.34946824"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78627"
                           xFract="0.78438047"
                           y3="1.26906"
                           yFract="0.28294895"
                           z3="7.75279"
                           zFract="0.34961056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0659"
                           xFract="0.78340502"
                           y3="3.50533"
                           yFract="0.78154654"
                           z3="8.06845"
                           zFract="0.3570666"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51849"
                           xFract="0.34036959"
                           y3="1.31933"
                           yFract="0.29415712"
                           z3="11.96899"
                           zFract="0.55486242"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33437"
                           xFract="0.94717632"
                           y3="4.2388"
                           yFract="0.94508062"
                           z3="8.93114"
                           zFract="0.39285692"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.1194"
                           xFract="0.43688745"
                           y3="-0.24442"
                           yFract="-0.05449575"
                           z3="8.44207"
                           zFract="0.3923328"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.71776"
                           xFract="0.49404997"
                           y3="2.0232"
                           yFract="0.45109161"
                           z3="11.12075"
                           zFract="0.5102322"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02258"
                           xFract="0.94716535"
                           y3="1.95543"
                           yFract="0.43598165"
                           z3="8.76313"
                           zFract="0.39253398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05331"
                           xFract="0.13626398"
                           y3="0.60661"
                           yFract="0.13524945"
                           z3="5.30888"
                           zFract="0.24625907"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33731"
                           xFract="0.135728"
                           y3="2.84653"
                           yFract="0.63466083"
                           z3="5.54556"
                           zFract="0.24997253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63491"
                           xFract="0.63555776"
                           y3="0.60485"
                           yFract="0.13485704"
                           z3="5.54739"
                           zFract="0.25005842"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91959"
                           xFract="0.63523543"
                           y3="2.84403"
                           yFract="0.63410344"
                           z3="5.70636"
                           zFract="0.25010716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20554"
                           xFract="0.28504609"
                           y3="1.2727"
                           yFract="0.28376052"
                           z3="7.58867"
                           zFract="0.34931302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48807"
                           xFract="0.2844236"
                           y3="3.51084"
                           yFract="0.78277504"
                           z3="7.7498"
                           zFract="0.34947154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78613"
                           xFract="0.78433786"
                           y3="1.2692"
                           yFract="0.28298017"
                           z3="7.75277"
                           zFract="0.34960979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06606"
                           xFract="0.78340818"
                           y3="3.50558"
                           yFract="0.78160228"
                           z3="8.06843"
                           zFract="0.35706478"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.51951"
                           xFract="0.34036354"
                           y3="1.32116"
                           yFract="0.29456514"
                           z3="11.96904"
                           zFract="0.55485877"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33446"
                           xFract="0.94719817"
                           y3="4.23876"
                           yFract="0.9450717"
                           z3="8.93116"
                           zFract="0.39285767"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11954"
                           xFract="0.43693895"
                           y3="-0.24464"
                           yFract="-0.05454481"
                           z3="8.44208"
                           zFract="0.39233323"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.71927"
                           xFract="0.49426526"
                           y3="2.02389"
                           yFract="0.45124545"
                           z3="11.12192"
                           zFract="0.51028185"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02261"
                           xFract="0.94720113"
                           y3="1.95516"
                           yFract="0.43592145"
                           z3="8.76314"
                           zFract="0.39253482"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05268"
                           xFract="0.13621437"
                           y3="0.60596"
                           yFract="0.13510452"
                           z3="5.3080"
                           zFract="0.24622048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33725"
                           xFract="0.13567308"
                           y3="2.84692"
                           yFract="0.63474779"
                           z3="5.54588"
                           zFract="0.24998714"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63548"
                           xFract="0.63576347"
                           y3="0.60399"
                           yFract="0.13466529"
                           z3="5.54748"
                           zFract="0.25006246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91989"
                           xFract="0.63526344"
                           y3="2.8443"
                           yFract="0.63416363"
                           z3="5.70652"
                           zFract="0.25011338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20513"
                           xFract="0.28485465"
                           y3="1.27371"
                           yFract="0.28398571"
                           z3="7.5893"
                           zFract="0.34934222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48798"
                           xFract="0.28447062"
                           y3="3.51026"
                           yFract="0.78264573"
                           z3="7.74996"
                           zFract="0.34948031"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78573"
                           xFract="0.78421499"
                           y3="1.26961"
                           yFract="0.28307158"
                           z3="7.75271"
                           zFract="0.34960743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06651"
                           xFract="0.78341966"
                           y3="3.50626"
                           yFract="0.78175389"
                           z3="8.06838"
                           zFract="0.35705998"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52232"
                           xFract="0.34034926"
                           y3="1.32618"
                           yFract="0.2956844"
                           z3="11.96918"
                           zFract="0.55484888"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33468"
                           xFract="0.94725181"
                           y3="4.23866"
                           yFract="0.94504941"
                           z3="8.9312"
                           zFract="0.39285909"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11991"
                           xFract="0.4370749"
                           y3="-0.24522"
                           yFract="-0.05467412"
                           z3="8.44213"
                           zFract="0.39233549"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.72342"
                           xFract="0.49485878"
                           y3="2.02577"
                           yFract="0.45166462"
                           z3="11.12513"
                           zFract="0.51041809"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02268"
                           xFract="0.94729796"
                           y3="1.95441"
                           yFract="0.43575423"
                           z3="8.76316"
                           zFract="0.39253681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0526"
                           xFract="0.13620779"
                           y3="0.60588"
                           yFract="0.13508669"
                           z3="5.3079"
                           zFract="0.24621613"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33725"
                           xFract="0.13566864"
                           y3="2.84696"
                           yFract="0.63475671"
                           z3="5.54592"
                           zFract="0.24998896"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63555"
                           xFract="0.63578922"
                           y3="0.60388"
                           yFract="0.13464077"
                           z3="5.54749"
                           zFract="0.25006291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91992"
                           xFract="0.63526591"
                           y3="2.84433"
                           yFract="0.63417032"
                           z3="5.70654"
                           zFract="0.25011419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20508"
                           xFract="0.28483166"
                           y3="1.27383"
                           yFract="0.28401247"
                           z3="7.58938"
                           zFract="0.34934594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48796"
                           xFract="0.28447453"
                           y3="3.51019"
                           yFract="0.78263012"
                           z3="7.74998"
                           zFract="0.34948143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78568"
                           xFract="0.78419977"
                           y3="1.26966"
                           yFract="0.28308273"
                           z3="7.7527"
                           zFract="0.34960702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06657"
                           xFract="0.78342238"
                           y3="3.50634"
                           yFract="0.78177173"
                           z3="8.06837"
                           zFract="0.35705921"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52266"
                           xFract="0.34034614"
                           y3="1.3268"
                           yFract="0.29582263"
                           z3="11.9692"
                           zFract="0.55484781"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3347"
                           xFract="0.94725678"
                           y3="4.23865"
                           yFract="0.94504718"
                           z3="8.9312"
                           zFract="0.39285904"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.11996"
                           xFract="0.43709234"
                           y3="-0.24529"
                           yFract="-0.05468973"
                           z3="8.44213"
                           zFract="0.39233546"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.72393"
                           xFract="0.49493183"
                           y3="2.0260"
                           yFract="0.4517159"
                           z3="11.12552"
                           zFract="0.51043462"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02269"
                           xFract="0.94730989"
                           y3="1.95432"
                           yFract="0.43573416"
                           z3="8.76316"
                           zFract="0.39253693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05273"
                           xFract="0.1362196"
                           y3="0.6060"
                           yFract="0.13511344"
                           z3="5.30785"
                           zFract="0.2462132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33731"
                           xFract="0.13570467"
                           y3="2.84674"
                           yFract="0.63470766"
                           z3="5.54592"
                           zFract="0.24998915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63546"
                           xFract="0.63576516"
                           y3="0.60394"
                           yFract="0.13465415"
                           z3="5.54743"
                           zFract="0.25006024"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92002"
                           xFract="0.63528635"
                           y3="2.84432"
                           yFract="0.63416809"
                           z3="5.70653"
                           zFract="0.25011345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20494"
                           xFract="0.28482347"
                           y3="1.27366"
                           yFract="0.28397456"
                           z3="7.58954"
                           zFract="0.34935417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48819"
                           xFract="0.28450455"
                           y3="3.51032"
                           yFract="0.7826591"
                           z3="7.75007"
                           zFract="0.34948479"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78581"
                           xFract="0.78420936"
                           y3="1.2698"
                           yFract="0.28311394"
                           z3="7.75267"
                           zFract="0.349605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06645"
                           xFract="0.78338141"
                           y3="3.5065"
                           yFract="0.7818074"
                           z3="8.06845"
                           zFract="0.35706306"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.5231"
                           xFract="0.3403157"
                           y3="1.32784"
                           yFract="0.29605451"
                           z3="11.96925"
                           zFract="0.55484716"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33482"
                           xFract="0.94726332"
                           y3="4.2388"
                           yFract="0.94508062"
                           z3="8.93115"
                           zFract="0.39285609"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12013"
                           xFract="0.43713853"
                           y3="-0.24541"
                           yFract="-0.05471648"
                           z3="8.4420"
                           zFract="0.39232904"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.7248"
                           xFract="0.49505671"
                           y3="2.02639"
                           yFract="0.45180285"
                           z3="11.12597"
                           zFract="0.51045268"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02254"
                           xFract="0.94728756"
                           y3="1.95426"
                           yFract="0.43572078"
                           z3="8.76307"
                           zFract="0.39253322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05313"
                           xFract="0.13625695"
                           y3="0.60636"
                           yFract="0.13519371"
                           z3="5.3077"
                           zFract="0.24620437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33749"
                           xFract="0.13581277"
                           y3="2.84608"
                           yFract="0.6345605"
                           z3="5.54592"
                           zFract="0.24998973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63519"
                           xFract="0.6356963"
                           y3="0.60409"
                           yFract="0.13468759"
                           z3="5.54725"
                           zFract="0.25005228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92031"
                           xFract="0.63534575"
                           y3="2.84429"
                           yFract="0.6341614"
                           z3="5.70648"
                           zFract="0.2501103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20453"
                           xFract="0.28479863"
                           y3="1.27317"
                           yFract="0.28386531"
                           z3="7.59005"
                           zFract="0.34938022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48887"
                           xFract="0.28459381"
                           y3="3.5107"
                           yFract="0.78274383"
                           z3="7.75032"
                           zFract="0.34949398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78621"
                           xFract="0.78423671"
                           y3="1.27025"
                           yFract="0.28321427"
                           z3="7.75258"
                           zFract="0.34959885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06612"
                           xFract="0.78326319"
                           y3="3.50699"
                           yFract="0.78191665"
                           z3="8.06869"
                           zFract="0.35707451"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52439"
                           xFract="0.34021858"
                           y3="1.33096"
                           yFract="0.29675014"
                           z3="11.96938"
                           zFract="0.55484436"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33516"
                           xFract="0.94728019"
                           y3="4.23924"
                           yFract="0.94517872"
                           z3="8.9310"
                           zFract="0.3928473"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12066"
                           xFract="0.43728209"
                           y3="-0.24578"
                           yFract="-0.05479898"
                           z3="8.44158"
                           zFract="0.39230833"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.72741"
                           xFract="0.49543136"
                           y3="2.02756"
                           yFract="0.45206371"
                           z3="11.12733"
                           zFract="0.51050732"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02208"
                           xFract="0.94721862"
                           y3="1.95408"
                           yFract="0.43568065"
                           z3="8.76282"
                           zFract="0.39252306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 16 1" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1143.6404700000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05392"
                           xFract="0.13632971"
                           y3="0.60708"
                           yFract="0.13535424"
                           z3="5.30741"
                           zFract="0.24618722"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33786"
                           xFract="0.13603091"
                           y3="2.84476"
                           yFract="0.6342662"
                           z3="5.54592"
                           zFract="0.24999087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63463"
                           xFract="0.63555472"
                           y3="0.60439"
                           yFract="0.13475448"
                           z3="5.5469"
                           zFract="0.2500369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92089"
                           xFract="0.63546343"
                           y3="2.84424"
                           yFract="0.63415026"
                           z3="5.70639"
                           zFract="0.25010447"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2037"
                           xFract="0.28474701"
                           y3="1.27219"
                           yFract="0.28364681"
                           z3="7.59106"
                           zFract="0.34943187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49022"
                           xFract="0.28476929"
                           y3="3.51147"
                           yFract="0.78291551"
                           z3="7.75083"
                           zFract="0.34951285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78702"
                           xFract="0.78429446"
                           y3="1.27114"
                           yFract="0.28341271"
                           z3="7.7524"
                           zFract="0.34958654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06545"
                           xFract="0.7830237"
                           y3="3.50798"
                           yFract="0.78213738"
                           z3="8.06916"
                           zFract="0.35709695"/>
                     <atom elementType="I"
                           id="a17"
                           x3="2.52697"
                           xFract="0.34002323"
                           y3="1.33721"
                           yFract="0.29814364"
                           z3="11.96965"
                           zFract="0.5548392"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33585"
                           xFract="0.94731585"
                           y3="4.24012"
                           yFract="0.94537493"
                           z3="8.93071"
                           zFract="0.39283017"/>
                     <atom elementType="H"
                           id="a19"
                           x3="2.12172"
                           xFract="0.43757031"
                           y3="-0.24653"
                           yFract="-0.0549662"
                           z3="8.44074"
                           zFract="0.39226692"/>
                     <atom elementType="H"
                           id="a20"
                           x3="3.73264"
                           xFract="0.49618036"
                           y3="2.02992"
                           yFract="0.4525899"
                           z3="11.13005"
                           zFract="0.51061653"/>
                     <atom elementType="H"
                           id="a21"
                           x3="6.02117"
                           xFract="0.94708045"
                           y3="1.95374"
                           yFract="0.43560484"
                           z3="8.7623"
                           zFract="0.39250174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 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"/>
                     <bond atomRefs2="a15 a21" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                  </bondArray>
                  <formula concise="H4Cu16I">
                     <atomArray count="4 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="21">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="21">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="21">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 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="21">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 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">-35.75528155</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-35.72315054</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-35.74457121</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8303</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4602392E-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="1.05392"
                        xFract="0.13632971"
                        y3="0.60708"
                        yFract="0.13535424"
                        z3="5.30741"
                        zFract="0.24618722"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.33786"
                        xFract="0.13603091"
                        y3="2.84476"
                        yFract="0.6342662"
                        z3="5.54592"
                        zFract="0.24999087"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63463"
                        xFract="0.63555472"
                        y3="0.60439"
                        yFract="0.13475448"
                        z3="5.5469"
                        zFract="0.2500369"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92089"
                        xFract="0.63546343"
                        y3="2.84424"
                        yFract="0.63415026"
                        z3="5.70639"
                        zFract="0.25010447"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.2037"
                        xFract="0.28474701"
                        y3="1.27219"
                        yFract="0.28364681"
                        z3="7.59106"
                        zFract="0.34943187"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49022"
                        xFract="0.28476929"
                        y3="3.51147"
                        yFract="0.78291551"
                        z3="7.75083"
                        zFract="0.34951285"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.78702"
                        xFract="0.78429446"
                        y3="1.27114"
                        yFract="0.28341271"
                        z3="7.7524"
                        zFract="0.34958654"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.06545"
                        xFract="0.7830237"
                        y3="3.50798"
                        yFract="0.78213738"
                        z3="8.06916"
                        zFract="0.35709695"/>
                  <atom elementType="I"
                        id="a17"
                        x3="2.52697"
                        xFract="0.34002323"
                        y3="1.33721"
                        yFract="0.29814364"
                        z3="11.96965"
                        zFract="0.5548392"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.33585"
                        xFract="0.94731585"
                        y3="4.24012"
                        yFract="0.94537493"
                        z3="8.93071"
                        zFract="0.39283017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.12172"
                        xFract="0.43757031"
                        y3="-0.24653"
                        yFract="-0.0549662"
                        z3="8.44074"
                        zFract="0.39226692"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.73264"
                        xFract="0.49618036"
                        y3="2.02992"
                        yFract="0.4525899"
                        z3="11.13005"
                        zFract="0.51061653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="6.02117"
                        xFract="0.94708045"
                        y3="1.95374"
                        yFract="0.43560484"
                        z3="8.7623"
                        zFract="0.39250174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 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"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
               </bondArray>
               <formula concise="H4Cu16I">
                  <atomArray count="4 16 1" elementType="H Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1143.6404700000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
